REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lid_1_A DATA FIRST_RESID 33 DATA SEQUENCE LANNVENTAK EALHQLAYTG REYNNIQDQI ETISDLLGHS QSLYDYLREP DATA SEQUENCE SKANLTILEN MWSSVARNQK LYKQIRFLDT SGTEKVRIKY DFKTSIAGPS DATA SEQUENCE LILRDKSARE YFKYAQSLDN EQISAWGIEL ERDKGELVYP LSPSLRILMP DATA SEQUENCE ISVNDVRQGY LVLNVDIEYL SSLLNYSPVR DFHIELVKHK GFYIASPDES DATA SEQUENCE RLYGDIIPER SQFNFSNMYP DIWPRVVSEQ AGYSYSGEHL IAFSSIKFVS DATA SEQUENCE NEPLHLIIDL SNEQLSKRAT RDINDLIQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.822 176.870 -0.081 0.000 1.165 33 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 33 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 34 A N 1.207 123.993 122.820 -0.058 0.000 1.853 34 A HA -0.401 3.923 4.320 0.006 0.000 0.255 34 A C 1.542 179.080 177.584 -0.078 0.000 2.273 34 A CA 3.325 55.328 52.037 -0.057 0.000 0.797 34 A CB -1.402 17.595 19.000 -0.005 0.000 0.844 34 A HN 0.701 nan 8.150 nan 0.000 0.520 35 N N -0.172 118.497 118.700 -0.052 0.000 2.166 35 N HA -0.099 4.645 4.740 0.006 0.000 0.186 35 N C 1.460 176.922 175.510 -0.080 0.000 1.019 35 N CA 1.663 54.681 53.050 -0.053 0.000 0.856 35 N CB -0.500 37.968 38.487 -0.032 0.000 0.993 35 N HN 0.812 nan 8.380 nan 0.000 0.426 36 N N -0.603 118.045 118.700 -0.087 0.000 2.216 36 N HA -0.060 4.684 4.740 0.006 0.000 0.183 36 N C 1.435 176.856 175.510 -0.148 0.000 1.017 36 N CA 0.588 53.580 53.050 -0.096 0.000 0.861 36 N CB 0.094 38.537 38.487 -0.073 0.000 0.986 36 N HN -0.032 nan 8.380 nan 0.000 0.428 37 V N 1.788 121.571 119.914 -0.218 0.000 2.287 37 V HA -0.240 3.883 4.120 0.006 0.000 0.248 37 V C 2.036 177.935 176.094 -0.325 0.000 1.053 37 V CA 1.753 63.851 62.300 -0.336 0.000 1.027 37 V CB -0.494 30.978 31.823 -0.586 0.000 0.646 37 V HN 0.316 nan 8.190 nan 0.000 0.447 38 E N 0.028 120.075 120.200 -0.254 0.000 2.106 38 E HA -0.173 4.181 4.350 0.006 0.000 0.192 38 E C 2.091 178.543 176.600 -0.248 0.000 0.984 38 E CA 1.117 57.353 56.400 -0.273 0.000 0.806 38 E CB -0.184 29.455 29.700 -0.102 0.000 0.750 38 E HN 0.559 nan 8.360 nan 0.000 0.458 39 N N 0.079 118.687 118.700 -0.154 0.000 2.270 39 N HA -0.070 4.674 4.740 0.006 0.000 0.181 39 N C 1.744 177.199 175.510 -0.093 0.000 1.016 39 N CA 1.099 54.091 53.050 -0.097 0.000 0.870 39 N CB -0.265 38.187 38.487 -0.059 0.000 0.979 39 N HN 0.063 nan 8.380 nan 0.000 0.431 40 T N 0.788 115.276 114.554 -0.110 0.000 2.821 40 T HA 0.010 4.364 4.350 0.006 0.000 0.267 40 T C 1.933 176.573 174.700 -0.100 0.000 1.046 40 T CA 1.137 63.221 62.100 -0.027 0.000 1.139 40 T CB -0.162 68.700 68.868 -0.011 0.000 0.871 40 T HN 0.298 nan 8.240 nan 0.000 0.454 41 A N 1.791 124.416 122.820 -0.324 0.000 1.930 41 A HA -0.072 4.251 4.320 0.006 0.000 0.217 41 A C 2.272 179.627 177.584 -0.382 0.000 1.175 41 A CA 1.191 52.915 52.037 -0.522 0.000 0.627 41 A CB -0.311 17.915 19.000 -1.289 0.000 0.815 41 A HN 0.368 nan 8.150 nan 0.000 0.443 42 K N -0.195 120.032 120.400 -0.288 0.000 2.057 42 K HA -0.164 4.160 4.320 0.006 0.000 0.207 42 K C 1.892 178.376 176.600 -0.194 0.000 1.049 42 K CA 1.635 57.787 56.287 -0.225 0.000 0.931 42 K CB -0.213 32.217 32.500 -0.116 0.000 0.714 42 K HN 0.648 nan 8.250 nan 0.000 0.440 43 E N 0.677 120.878 120.200 0.001 0.000 2.077 43 E HA -0.159 4.195 4.350 0.006 0.000 0.193 43 E C 2.032 178.719 176.600 0.144 0.000 0.989 43 E CA 1.062 57.580 56.400 0.197 0.000 0.800 43 E CB -0.113 29.768 29.700 0.302 0.000 0.746 43 E HN 0.303 nan 8.360 nan 0.000 0.452 44 A N 1.082 123.841 122.820 -0.101 0.000 1.969 44 A HA -0.130 4.193 4.320 0.006 0.000 0.218 44 A C 2.170 179.558 177.584 -0.328 0.000 1.169 44 A CA 0.911 52.603 52.037 -0.574 0.000 0.635 44 A CB -0.540 17.985 19.000 -0.790 0.000 0.810 44 A HN 0.125 nan 8.150 nan 0.000 0.445 45 L N -1.221 119.835 121.223 -0.278 0.000 2.046 45 L HA -0.194 4.150 4.340 0.006 0.000 0.208 45 L C 2.629 179.392 176.870 -0.178 0.000 1.077 45 L CA 1.212 55.901 54.840 -0.252 0.000 0.747 45 L CB -0.737 41.156 42.059 -0.277 0.000 0.896 45 L HN 0.454 nan 8.230 nan 0.000 0.432 46 H N -0.768 118.288 119.070 -0.025 0.000 2.353 46 H HA -0.207 4.352 4.556 0.006 0.000 0.300 46 H C 2.229 177.584 175.328 0.045 0.000 1.090 46 H CA 1.709 57.770 56.048 0.021 0.000 1.327 46 H CB -0.112 29.669 29.762 0.032 0.000 1.383 46 H HN 0.293 nan 8.280 nan 0.000 0.508 47 Q N 1.147 121.022 119.800 0.124 0.000 2.050 47 Q HA -0.067 4.277 4.340 0.006 0.000 0.202 47 Q C 2.515 178.568 176.000 0.089 0.000 0.980 47 Q CA 1.096 56.950 55.803 0.085 0.000 0.840 47 Q CB -0.540 28.231 28.738 0.055 0.000 0.898 47 Q HN 0.428 nan 8.270 nan 0.000 0.424 48 L N -0.201 121.022 121.223 -0.001 0.000 2.079 48 L HA -0.175 4.169 4.340 0.006 0.000 0.210 48 L C 2.392 179.303 176.870 0.068 0.000 1.081 48 L CA 1.102 55.949 54.840 0.012 0.000 0.752 48 L CB -0.785 41.240 42.059 -0.056 0.000 0.896 48 L HN 0.323 nan 8.230 nan 0.000 0.433 49 A N -0.734 122.134 122.820 0.080 0.000 1.902 49 A HA -0.280 4.043 4.320 0.006 0.000 0.217 49 A C 2.183 179.850 177.584 0.138 0.000 1.181 49 A CA 1.449 53.543 52.037 0.095 0.000 0.623 49 A CB -0.885 18.177 19.000 0.102 0.000 0.818 49 A HN 0.462 nan 8.150 nan 0.000 0.443 50 Y N 0.990 121.317 120.300 0.045 0.000 2.097 50 Y HA -0.240 4.314 4.550 0.006 0.000 0.282 50 Y C 2.686 178.608 175.900 0.038 0.000 1.152 50 Y CA 2.565 60.686 58.100 0.035 0.000 1.136 50 Y CB -0.438 38.041 38.460 0.032 0.000 0.975 50 Y HN 0.303 nan 8.280 nan 0.000 0.498 51 T N -0.408 114.350 114.554 0.341 0.000 2.904 51 T HA -0.060 4.294 4.350 0.006 0.000 0.267 51 T C 1.918 176.753 174.700 0.224 0.000 1.059 51 T CA 1.043 63.310 62.100 0.279 0.000 1.137 51 T CB -0.797 68.229 68.868 0.263 0.000 0.879 51 T HN 0.606 nan 8.240 nan 0.000 0.467 52 G N 1.552 110.446 108.800 0.156 0.000 2.422 52 G HA2 -0.202 3.761 3.960 0.006 0.000 0.218 52 G HA3 -0.202 3.761 3.960 0.006 0.000 0.218 52 G C 1.711 176.675 174.900 0.107 0.000 1.146 52 G CA 0.263 45.439 45.100 0.126 0.000 0.769 52 G HN 0.399 nan 8.290 nan 0.000 0.547 53 R N 0.316 120.836 120.500 0.033 0.000 2.096 53 R HA -0.032 4.312 4.340 0.006 0.000 0.235 53 R C 2.503 178.777 176.300 -0.044 0.000 1.127 53 R CA 1.279 57.366 56.100 -0.022 0.000 0.968 53 R CB -0.222 30.018 30.300 -0.101 0.000 0.861 53 R HN 0.485 nan 8.270 nan 0.000 0.440 54 E N -0.310 119.839 120.200 -0.086 0.000 2.077 54 E HA -0.203 4.150 4.350 0.006 0.000 0.193 54 E C 1.761 178.296 176.600 -0.109 0.000 0.989 54 E CA 1.255 57.574 56.400 -0.135 0.000 0.800 54 E CB -0.141 29.450 29.700 -0.182 0.000 0.746 54 E HN 0.416 nan 8.360 nan 0.000 0.452 55 Y N 1.596 121.859 120.300 -0.062 0.000 2.181 55 Y HA -0.176 4.377 4.550 0.006 0.000 0.288 55 Y C 2.251 178.235 175.900 0.141 0.000 1.146 55 Y CA 1.121 59.184 58.100 -0.062 0.000 1.164 55 Y CB -0.173 38.145 38.460 -0.237 0.000 0.982 55 Y HN 0.044 nan 8.280 nan 0.000 0.515 56 N N 0.166 119.009 118.700 0.239 0.000 2.149 56 N HA -0.172 4.571 4.740 0.006 0.000 0.188 56 N C 1.362 176.950 175.510 0.130 0.000 1.019 56 N CA 1.291 54.453 53.050 0.186 0.000 0.857 56 N CB -0.543 38.005 38.487 0.101 0.000 0.997 56 N HN 0.371 nan 8.380 nan 0.000 0.426 57 N N 1.031 119.774 118.700 0.071 0.000 2.142 57 N HA -0.019 4.725 4.740 0.006 0.000 0.186 57 N C 1.700 177.247 175.510 0.061 0.000 1.023 57 N CA 0.380 53.452 53.050 0.036 0.000 0.852 57 N CB -0.262 38.215 38.487 -0.016 0.000 0.998 57 N HN 0.176 nan 8.380 nan 0.000 0.424 58 I N 1.410 122.030 120.570 0.084 0.000 2.208 58 I HA -0.264 3.909 4.170 0.006 0.000 0.245 58 I C 2.370 178.598 176.117 0.185 0.000 1.097 58 I CA 1.132 62.506 61.300 0.124 0.000 1.363 58 I CB -1.116 36.958 38.000 0.125 0.000 1.051 58 I HN 0.339 nan 8.210 nan 0.000 0.413 59 Q N 0.882 120.844 119.800 0.271 0.000 2.096 59 Q HA -0.295 4.048 4.340 0.006 0.000 0.204 59 Q C 1.883 177.903 176.000 0.033 0.000 0.982 59 Q CA 2.503 58.348 55.803 0.070 0.000 0.850 59 Q CB -0.132 28.639 28.738 0.056 0.000 0.901 59 Q HN 0.490 nan 8.270 nan 0.000 0.422 60 D N -0.514 119.918 120.400 0.054 0.000 2.117 60 D HA -0.238 4.406 4.640 0.006 0.000 0.197 60 D C 1.990 178.313 176.300 0.037 0.000 0.987 60 D CA 1.497 55.518 54.000 0.035 0.000 0.829 60 D CB -0.044 40.775 40.800 0.032 0.000 0.961 60 D HN 0.400 nan 8.370 nan 0.000 0.460 61 Q N -0.268 119.559 119.800 0.045 0.000 2.079 61 Q HA -0.129 4.215 4.340 0.006 0.000 0.200 61 Q C 2.264 178.308 176.000 0.073 0.000 0.974 61 Q CA 1.144 56.977 55.803 0.049 0.000 0.840 61 Q CB -0.071 28.692 28.738 0.041 0.000 0.898 61 Q HN 0.425 nan 8.270 nan 0.000 0.430 62 I N 0.709 121.323 120.570 0.073 0.000 2.226 62 I HA -0.269 3.904 4.170 0.006 0.000 0.245 62 I C 2.076 178.242 176.117 0.083 0.000 1.100 62 I CA 1.363 62.732 61.300 0.114 0.000 1.374 62 I CB -0.196 37.834 38.000 0.050 0.000 1.057 62 I HN 0.283 nan 8.210 nan 0.000 0.413 63 E N 0.182 120.406 120.200 0.039 0.000 2.085 63 E HA -0.205 4.149 4.350 0.006 0.000 0.194 63 E C 2.111 178.736 176.600 0.042 0.000 0.994 63 E CA 1.966 58.385 56.400 0.032 0.000 0.801 63 E CB -0.192 29.518 29.700 0.016 0.000 0.743 63 E HN 0.478 nan 8.360 nan 0.000 0.453 64 T N 1.363 115.943 114.554 0.043 0.000 2.737 64 T HA -0.094 4.260 4.350 0.006 0.000 0.265 64 T C 1.866 176.594 174.700 0.047 0.000 1.038 64 T CA 0.691 62.815 62.100 0.041 0.000 1.144 64 T CB -0.022 68.868 68.868 0.035 0.000 0.866 64 T HN 0.056 nan 8.240 nan 0.000 0.434 65 I N 1.538 122.142 120.570 0.057 0.000 2.315 65 I HA -0.066 4.107 4.170 0.006 0.000 0.248 65 I C 2.569 178.684 176.117 -0.003 0.000 1.117 65 I CA 1.065 62.389 61.300 0.039 0.000 1.404 65 I CB -1.166 36.887 38.000 0.088 0.000 1.071 65 I HN 0.188 nan 8.210 nan 0.000 0.419 66 S N 0.502 116.208 115.700 0.010 0.000 2.368 66 S HA -0.233 4.241 4.470 0.006 0.000 0.225 66 S C 1.710 176.324 174.600 0.024 0.000 1.030 66 S CA 1.721 59.905 58.200 -0.026 0.000 0.999 66 S CB -0.327 62.877 63.200 0.007 0.000 0.844 66 S HN 0.506 nan 8.310 nan 0.000 0.459 67 D N 1.186 121.627 120.400 0.069 0.000 2.117 67 D HA -0.081 4.562 4.640 0.006 0.000 0.197 67 D C 1.826 178.238 176.300 0.187 0.000 0.987 67 D CA 0.974 55.063 54.000 0.149 0.000 0.829 67 D CB -0.207 40.661 40.800 0.114 0.000 0.961 67 D HN 0.289 nan 8.370 nan 0.000 0.460 68 L N -0.204 121.082 121.223 0.104 0.000 2.056 68 L HA -0.099 4.245 4.340 0.006 0.000 0.207 68 L C 2.509 179.442 176.870 0.105 0.000 1.078 68 L CA 0.630 55.531 54.840 0.102 0.000 0.749 68 L CB -0.291 41.805 42.059 0.061 0.000 0.901 68 L HN 0.196 nan 8.230 nan 0.000 0.433 69 L N -0.805 120.448 121.223 0.050 0.000 2.141 69 L HA -0.087 4.256 4.340 0.006 0.000 0.209 69 L C 2.502 179.436 176.870 0.108 0.000 1.094 69 L CA 1.092 55.971 54.840 0.065 0.000 0.763 69 L CB -0.836 41.159 42.059 -0.107 0.000 0.908 69 L HN 0.302 nan 8.230 nan 0.000 0.437 70 G N -1.793 107.035 108.800 0.047 0.000 2.511 70 G HA2 -0.181 3.783 3.960 0.006 0.000 0.217 70 G HA3 -0.181 3.783 3.960 0.006 0.000 0.217 70 G C 0.701 175.480 174.900 -0.200 0.000 1.133 70 G CA 0.181 45.252 45.100 -0.049 0.000 0.792 70 G HN 0.463 nan 8.290 nan 0.000 0.539 71 H N -0.192 118.928 119.070 0.082 0.000 2.469 71 H HA 0.352 4.911 4.556 0.005 0.000 0.286 71 H C 0.603 175.967 175.328 0.058 0.000 1.106 71 H CA -0.108 55.975 56.048 0.059 0.000 1.055 71 H CB 0.486 30.264 29.762 0.027 0.000 1.618 71 H HN 0.290 nan 8.280 nan 0.000 0.559 72 S N -0.596 115.195 115.700 0.152 0.000 2.585 72 S HA 0.046 4.519 4.470 0.006 0.000 0.277 72 S C 1.406 176.083 174.600 0.129 0.000 1.241 72 S CA -0.766 57.516 58.200 0.136 0.000 1.041 72 S CB 2.248 65.544 63.200 0.160 0.000 0.987 72 S HN 0.304 nan 8.310 nan 0.000 0.512 73 Q N 2.548 122.406 119.800 0.097 0.000 2.084 73 Q HA -0.125 4.219 4.340 0.006 0.000 0.202 73 Q C 2.112 178.191 176.000 0.132 0.000 0.978 73 Q CA 2.538 58.406 55.803 0.109 0.000 0.844 73 Q CB -0.732 28.044 28.738 0.062 0.000 0.898 73 Q HN 0.967 nan 8.270 nan 0.000 0.426 74 S N -0.358 115.383 115.700 0.070 0.000 2.382 74 S HA -0.154 4.320 4.470 0.006 0.000 0.228 74 S C 1.824 176.410 174.600 -0.024 0.000 1.027 74 S CA 1.133 59.335 58.200 0.004 0.000 0.991 74 S CB -0.606 62.563 63.200 -0.052 0.000 0.823 74 S HN 0.422 nan 8.310 nan 0.000 0.469 75 L N 0.490 121.722 121.223 0.014 0.000 2.072 75 L HA 0.105 4.449 4.340 0.006 0.000 0.205 75 L C 2.275 179.157 176.870 0.020 0.000 1.079 75 L CA 1.563 56.391 54.840 -0.020 0.000 0.752 75 L CB -1.172 40.938 42.059 0.085 0.000 0.906 75 L HN 0.360 nan 8.230 nan 0.000 0.436 76 Y N 0.664 120.942 120.300 -0.036 0.000 2.128 76 Y HA -0.284 4.269 4.550 0.005 0.000 0.284 76 Y C 2.190 178.054 175.900 -0.060 0.000 1.154 76 Y CA 2.187 60.260 58.100 -0.046 0.000 1.149 76 Y CB -0.434 38.016 38.460 -0.017 0.000 0.976 76 Y HN 0.333 nan 8.280 nan 0.000 0.505 77 D N -0.827 119.560 120.400 -0.021 0.000 2.123 77 D HA -0.250 4.394 4.640 0.006 0.000 0.196 77 D C 1.966 178.156 176.300 -0.184 0.000 0.992 77 D CA 1.845 55.771 54.000 -0.123 0.000 0.833 77 D CB -0.953 39.852 40.800 0.008 0.000 0.954 77 D HN 0.536 nan 8.370 nan 0.000 0.455 78 Y N 1.485 121.635 120.300 -0.250 0.000 2.145 78 Y HA -0.145 4.408 4.550 0.006 0.000 0.286 78 Y C 2.168 177.883 175.900 -0.309 0.000 1.145 78 Y CA 1.332 59.269 58.100 -0.272 0.000 1.148 78 Y CB -0.496 37.770 38.460 -0.323 0.000 0.981 78 Y HN -0.090 nan 8.280 nan 0.000 0.507 79 L N -0.234 120.678 121.223 -0.517 0.000 2.141 79 L HA -0.195 4.149 4.340 0.006 0.000 0.209 79 L C 2.556 179.125 176.870 -0.503 0.000 1.094 79 L CA 0.941 55.426 54.840 -0.592 0.000 0.763 79 L CB -0.510 41.305 42.059 -0.408 0.000 0.908 79 L HN 0.142 nan 8.230 nan 0.000 0.437 80 R N 0.362 120.546 120.500 -0.525 0.000 2.075 80 R HA -0.020 4.323 4.340 0.006 0.000 0.232 80 R C 0.788 176.894 176.300 -0.325 0.000 1.126 80 R CA 0.820 56.658 56.100 -0.437 0.000 0.963 80 R CB -0.395 29.593 30.300 -0.519 0.000 0.858 80 R HN 0.347 nan 8.270 nan 0.000 0.435 81 E N 1.073 121.076 120.200 -0.329 0.000 2.731 81 E HA 0.190 4.543 4.350 0.006 0.000 0.248 81 E C -2.378 174.052 176.600 -0.282 0.000 1.084 81 E CA -1.774 54.479 56.400 -0.245 0.000 0.776 81 E CB 1.492 31.095 29.700 -0.162 0.000 1.404 81 E HN -0.081 nan 8.360 nan 0.000 0.395 82 P HA 0.029 nan 4.420 nan 0.000 0.218 82 P C -0.153 177.074 177.300 -0.121 0.000 1.793 82 P CA -0.057 62.758 63.100 -0.475 0.000 0.941 82 P CB -0.307 30.971 31.700 -0.702 0.000 1.919 83 S N 0.104 115.769 115.700 -0.058 0.000 2.593 83 S HA 0.161 4.635 4.470 0.006 0.000 0.269 83 S C 1.519 176.141 174.600 0.037 0.000 1.334 83 S CA -0.410 57.782 58.200 -0.013 0.000 1.015 83 S CB 1.452 64.637 63.200 -0.026 0.000 0.912 83 S HN -0.070 nan 8.310 nan 0.000 0.541 84 K N 1.687 122.099 120.400 0.020 0.000 2.074 84 K HA -0.093 4.231 4.320 0.006 0.000 0.209 84 K C 2.137 178.738 176.600 0.002 0.000 1.048 84 K CA 1.947 58.244 56.287 0.016 0.000 0.926 84 K CB -1.243 31.259 32.500 0.004 0.000 0.713 84 K HN 0.781 nan 8.250 nan 0.000 0.444 85 A N 0.875 123.693 122.820 -0.003 0.000 1.877 85 A HA -0.181 4.143 4.320 0.006 0.000 0.216 85 A C 1.921 179.496 177.584 -0.015 0.000 1.186 85 A CA 1.958 53.988 52.037 -0.012 0.000 0.620 85 A CB -0.719 18.273 19.000 -0.013 0.000 0.822 85 A HN 0.441 nan 8.150 nan 0.000 0.443 86 N N -0.411 118.293 118.700 0.007 0.000 2.270 86 N HA -0.092 4.652 4.740 0.006 0.000 0.181 86 N C 1.536 177.045 175.510 -0.001 0.000 1.016 86 N CA 1.252 54.313 53.050 0.019 0.000 0.870 86 N CB -0.462 38.052 38.487 0.046 0.000 0.979 86 N HN 0.443 nan 8.380 nan 0.000 0.431 87 L N 1.053 122.287 121.223 0.019 0.000 2.056 87 L HA -0.037 4.306 4.340 0.006 0.000 0.207 87 L C 1.885 178.614 176.870 -0.234 0.000 1.078 87 L CA 1.709 56.420 54.840 -0.215 0.000 0.749 87 L CB -1.158 40.840 42.059 -0.102 0.000 0.901 87 L HN 0.021 nan 8.230 nan 0.000 0.433 88 T N 0.094 114.575 114.554 -0.121 0.000 2.746 88 T HA -0.150 4.204 4.350 0.006 0.000 0.267 88 T C 1.983 176.611 174.700 -0.120 0.000 1.039 88 T CA 2.062 64.099 62.100 -0.105 0.000 1.142 88 T CB -0.340 68.495 68.868 -0.056 0.000 0.866 88 T HN 0.333 nan 8.240 nan 0.000 0.444 89 I N 0.574 121.077 120.570 -0.112 0.000 2.226 89 I HA -0.156 4.017 4.170 0.006 0.000 0.245 89 I C 2.301 178.311 176.117 -0.179 0.000 1.100 89 I CA 0.879 62.115 61.300 -0.106 0.000 1.374 89 I CB -0.332 37.623 38.000 -0.074 0.000 1.057 89 I HN 0.176 nan 8.210 nan 0.000 0.413 90 L N 0.878 121.921 121.223 -0.299 0.000 2.017 90 L HA -0.214 4.129 4.340 0.006 0.000 0.208 90 L C 2.349 178.879 176.870 -0.567 0.000 1.073 90 L CA 1.921 56.434 54.840 -0.544 0.000 0.745 90 L CB -0.645 40.925 42.059 -0.815 0.000 0.894 90 L HN 0.189 nan 8.230 nan 0.000 0.432 91 E N -0.595 119.361 120.200 -0.407 0.000 2.077 91 E HA -0.219 4.134 4.350 0.006 0.000 0.193 91 E C 1.892 178.454 176.600 -0.064 0.000 0.989 91 E CA 1.282 57.553 56.400 -0.214 0.000 0.800 91 E CB -0.156 29.457 29.700 -0.145 0.000 0.746 91 E HN 0.535 nan 8.360 nan 0.000 0.452 92 N N 0.502 119.159 118.700 -0.072 0.000 2.166 92 N HA -0.165 4.578 4.740 0.006 0.000 0.186 92 N C 1.730 177.253 175.510 0.022 0.000 1.019 92 N CA 1.025 54.068 53.050 -0.011 0.000 0.856 92 N CB -0.230 38.244 38.487 -0.021 0.000 0.993 92 N HN 0.124 nan 8.380 nan 0.000 0.426 93 M N -0.386 119.211 119.600 -0.004 0.000 2.086 93 M HA -0.075 4.408 4.480 0.006 0.000 0.261 93 M C 1.366 177.793 176.300 0.213 0.000 1.067 93 M CA 1.361 56.702 55.300 0.068 0.000 1.116 93 M CB -0.553 32.069 32.600 0.035 0.000 1.348 93 M HN 0.108 nan 8.290 nan 0.000 0.407 94 W N 0.256 121.528 121.300 -0.047 0.000 2.363 94 W HA -0.034 4.629 4.660 0.006 0.000 0.296 94 W C 2.652 179.146 176.519 -0.040 0.000 1.212 94 W CA 1.357 58.669 57.345 -0.055 0.000 1.260 94 W CB -1.617 27.807 29.460 -0.060 0.000 1.131 94 W HN 0.267 nan 8.180 nan 0.000 0.530 95 S N -0.060 115.766 115.700 0.211 0.000 2.368 95 S HA -0.168 4.305 4.470 0.006 0.000 0.225 95 S C 2.030 176.678 174.600 0.080 0.000 1.030 95 S CA 1.753 60.033 58.200 0.133 0.000 0.999 95 S CB -0.613 62.654 63.200 0.111 0.000 0.844 95 S HN 0.144 nan 8.310 nan 0.000 0.459 96 S N 1.102 116.847 115.700 0.076 0.000 2.370 96 S HA -0.075 4.399 4.470 0.006 0.000 0.226 96 S C 2.018 176.628 174.600 0.016 0.000 1.033 96 S CA 1.100 59.327 58.200 0.046 0.000 1.011 96 S CB -0.415 62.815 63.200 0.049 0.000 0.852 96 S HN 0.321 nan 8.310 nan 0.000 0.457 97 V N 1.896 121.829 119.914 0.030 0.000 2.343 97 V HA -0.186 3.937 4.120 0.006 0.000 0.247 97 V C 2.628 178.677 176.094 -0.076 0.000 1.051 97 V CA 1.664 63.957 62.300 -0.011 0.000 1.036 97 V CB -1.183 30.624 31.823 -0.027 0.000 0.654 97 V HN 0.539 nan 8.190 nan 0.000 0.451 98 A N -0.013 122.739 122.820 -0.114 0.000 1.902 98 A HA -0.223 4.100 4.320 0.006 0.000 0.217 98 A C 2.368 179.576 177.584 -0.627 0.000 1.181 98 A CA 1.772 53.634 52.037 -0.292 0.000 0.623 98 A CB -0.495 18.385 19.000 -0.200 0.000 0.818 98 A HN 0.505 nan 8.150 nan 0.000 0.443 99 R N -0.432 119.853 120.500 -0.358 0.000 2.096 99 R HA -0.125 4.218 4.340 0.006 0.000 0.235 99 R C 2.189 178.394 176.300 -0.157 0.000 1.127 99 R CA 1.323 57.282 56.100 -0.234 0.000 0.968 99 R CB -0.415 29.899 30.300 0.024 0.000 0.861 99 R HN 0.687 nan 8.270 nan 0.000 0.440 100 N N 0.357 118.993 118.700 -0.108 0.000 2.216 100 N HA -0.139 4.604 4.740 0.006 0.000 0.183 100 N C 1.478 176.948 175.510 -0.066 0.000 1.017 100 N CA 1.094 54.114 53.050 -0.050 0.000 0.861 100 N CB 0.312 38.789 38.487 -0.016 0.000 0.986 100 N HN 0.233 nan 8.380 nan 0.000 0.428 101 Q N 0.457 120.196 119.800 -0.103 0.000 2.297 101 Q HA 0.076 4.420 4.340 0.006 0.000 0.203 101 Q C 0.600 176.468 176.000 -0.221 0.000 0.931 101 Q CA 0.398 56.151 55.803 -0.083 0.000 0.885 101 Q CB 0.344 29.124 28.738 0.070 0.000 0.991 101 Q HN 0.343 nan 8.270 nan 0.000 0.498 102 K N -0.727 119.434 120.400 -0.398 0.000 3.571 102 K HA -0.231 4.092 4.320 0.006 0.000 0.275 102 K C 1.211 177.362 176.600 -0.749 0.000 1.034 102 K CA 1.502 57.466 56.287 -0.540 0.000 1.116 102 K CB -1.899 30.392 32.500 -0.347 0.000 1.386 102 K HN 0.204 nan 8.250 nan 0.000 0.466 103 L N -1.886 118.935 121.223 -0.670 0.000 2.591 103 L HA 0.234 4.577 4.340 0.006 0.000 0.228 103 L C 0.381 176.941 176.870 -0.517 0.000 1.133 103 L CA 0.426 54.894 54.840 -0.620 0.000 0.880 103 L CB -0.242 41.595 42.059 -0.371 0.000 1.033 103 L HN 0.022 nan 8.230 nan 0.000 0.450 104 Y N 0.501 120.725 120.300 -0.127 0.000 2.367 104 Y HA 0.357 4.910 4.550 0.005 0.000 0.342 104 Y C 1.393 177.336 175.900 0.073 0.000 0.979 104 Y CA -0.614 57.459 58.100 -0.045 0.000 1.161 104 Y CB 1.284 39.677 38.460 -0.112 0.000 1.155 104 Y HN -0.021 nan 8.280 nan 0.000 0.503 105 K N 1.617 122.159 120.400 0.235 0.000 2.228 105 K HA 0.064 4.388 4.320 0.006 0.000 0.202 105 K C -0.231 176.486 176.600 0.196 0.000 1.051 105 K CA 1.065 57.495 56.287 0.239 0.000 0.960 105 K CB 0.387 32.998 32.500 0.184 0.000 0.743 105 K HN 0.759 nan 8.250 nan 0.000 0.458 106 Q N -0.182 119.711 119.800 0.154 0.000 2.418 106 Q HA 0.444 4.788 4.340 0.006 0.000 0.282 106 Q C -1.445 174.561 176.000 0.010 0.000 1.044 106 Q CA -0.707 55.153 55.803 0.095 0.000 0.813 106 Q CB 2.720 31.499 28.738 0.068 0.000 1.428 106 Q HN 0.034 nan 8.270 nan 0.000 0.402 107 I N 1.484 122.019 120.570 -0.059 0.000 2.512 107 I HA 0.517 4.691 4.170 0.006 0.000 0.287 107 I C -0.842 175.192 176.117 -0.137 0.000 1.069 107 I CA -0.450 60.666 61.300 -0.306 0.000 1.056 107 I CB 1.796 39.428 38.000 -0.613 0.000 1.229 107 I HN 0.370 nan 8.210 nan 0.000 0.429 108 R N 4.361 124.803 120.500 -0.097 0.000 2.808 108 R HA 0.595 4.938 4.340 0.006 0.000 0.272 108 R C -1.695 174.826 176.300 0.368 0.000 0.995 108 R CA -0.893 55.339 56.100 0.220 0.000 0.917 108 R CB 3.134 33.517 30.300 0.140 0.000 1.217 108 R HN 0.394 nan 8.270 nan 0.000 0.471 109 F N 2.158 122.338 119.950 0.384 0.000 2.493 109 F HA 0.463 4.994 4.527 0.006 0.000 0.329 109 F C -1.487 174.462 175.800 0.248 0.000 1.126 109 F CA -0.910 57.294 58.000 0.340 0.000 0.937 109 F CB 0.962 40.176 39.000 0.357 0.000 1.146 109 F HN 0.182 nan 8.300 nan 0.000 0.442 110 L N 5.508 126.490 121.223 -0.401 0.000 2.325 110 L HA 0.356 4.699 4.340 0.006 0.000 0.278 110 L C -0.142 176.515 176.870 -0.355 0.000 1.023 110 L CA -0.594 54.134 54.840 -0.186 0.000 0.811 110 L CB 1.184 43.241 42.059 -0.004 0.000 1.249 110 L HN 0.672 nan 8.230 nan 0.000 0.431 111 D N -0.609 119.769 120.400 -0.038 0.000 2.414 111 D HA 0.077 4.721 4.640 0.006 0.000 0.259 111 D C 1.129 177.520 176.300 0.152 0.000 1.269 111 D CA 0.208 54.248 54.000 0.066 0.000 1.028 111 D CB 0.114 41.003 40.800 0.150 0.000 1.093 111 D HN 0.647 nan 8.370 nan 0.000 0.545 112 T N -3.529 111.120 114.554 0.158 0.000 3.007 112 T HA -0.138 4.215 4.350 0.006 0.000 0.270 112 T C 1.621 176.520 174.700 0.330 0.000 1.107 112 T CA 1.179 63.444 62.100 0.276 0.000 1.118 112 T CB -0.735 68.219 68.868 0.143 0.000 0.889 112 T HN 0.443 nan 8.240 nan 0.000 0.506 113 S N 0.484 116.282 115.700 0.164 0.000 2.603 113 S HA 0.409 4.882 4.470 0.006 0.000 0.220 113 S C 1.865 176.381 174.600 -0.139 0.000 0.967 113 S CA 0.315 58.559 58.200 0.074 0.000 0.920 113 S CB -0.723 62.487 63.200 0.017 0.000 0.773 113 S HN 1.250 nan 8.310 nan 0.000 0.529 114 G N 0.286 108.930 108.800 -0.259 0.000 2.141 114 G HA2 -0.215 3.748 3.960 0.006 0.000 0.242 114 G HA3 -0.215 3.748 3.960 0.006 0.000 0.242 114 G C 0.072 174.667 174.900 -0.509 0.000 0.982 114 G CA 0.175 44.676 45.100 -0.998 0.000 0.662 114 G HN 0.595 nan 8.290 nan 0.000 0.527 115 T N 1.461 115.882 114.554 -0.222 0.000 2.771 115 T HA 0.442 4.796 4.350 0.006 0.000 0.291 115 T C 0.412 175.090 174.700 -0.038 0.000 0.954 115 T CA -0.271 61.760 62.100 -0.116 0.000 1.045 115 T CB 1.179 70.016 68.868 -0.052 0.000 0.917 115 T HN 0.385 nan 8.240 nan 0.000 0.484 116 E N 2.581 122.771 120.200 -0.016 0.000 2.415 116 E HA 0.038 4.391 4.350 0.006 0.000 0.263 116 E C 0.653 177.317 176.600 0.107 0.000 0.995 116 E CA -0.134 56.299 56.400 0.055 0.000 0.915 116 E CB 0.609 30.343 29.700 0.057 0.000 0.951 116 E HN 0.372 nan 8.360 nan 0.000 0.449 117 K N 1.238 121.753 120.400 0.193 0.000 2.424 117 K HA 0.182 4.505 4.320 0.006 0.000 0.198 117 K C -0.104 176.606 176.600 0.183 0.000 1.190 117 K CA 0.326 56.754 56.287 0.236 0.000 0.935 117 K CB 1.082 33.827 32.500 0.407 0.000 1.087 117 K HN 0.218 nan 8.250 nan 0.000 0.524 118 V N 1.918 121.962 119.914 0.217 0.000 2.623 118 V HA 0.437 4.561 4.120 0.006 0.000 0.304 118 V C -0.934 175.305 176.094 0.241 0.000 1.054 118 V CA -0.965 61.401 62.300 0.110 0.000 0.882 118 V CB 2.385 34.171 31.823 -0.062 0.000 1.002 118 V HN 0.119 nan 8.190 nan 0.000 0.424 119 R N 4.700 125.306 120.500 0.176 0.000 2.518 119 R HA 0.595 4.939 4.340 0.006 0.000 0.296 119 R C -1.837 174.568 176.300 0.176 0.000 1.080 119 R CA -0.540 55.674 56.100 0.190 0.000 0.922 119 R CB 1.092 31.467 30.300 0.125 0.000 1.184 119 R HN 0.561 nan 8.270 nan 0.000 0.445 120 I N 3.902 124.609 120.570 0.229 0.000 2.392 120 I HA 0.397 4.571 4.170 0.006 0.000 0.295 120 I C -0.078 176.132 176.117 0.155 0.000 0.985 120 I CA -0.740 60.678 61.300 0.196 0.000 1.221 120 I CB 1.680 39.843 38.000 0.272 0.000 1.366 120 I HN 0.580 nan 8.210 nan 0.000 0.467 121 K N 5.458 125.946 120.400 0.147 0.000 2.259 121 K HA 0.511 4.834 4.320 0.006 0.000 0.249 121 K C -1.479 175.245 176.600 0.206 0.000 0.942 121 K CA -0.767 55.608 56.287 0.146 0.000 0.816 121 K CB 2.760 35.318 32.500 0.097 0.000 1.155 121 K HN 0.420 nan 8.250 nan 0.000 0.428 122 Y N 0.894 121.233 120.300 0.065 0.000 2.492 122 Y HA 0.309 4.862 4.550 0.006 0.000 0.346 122 Y C -1.729 174.210 175.900 0.064 0.000 0.997 122 Y CA -1.117 57.021 58.100 0.063 0.000 1.025 122 Y CB 1.993 40.494 38.460 0.068 0.000 1.263 122 Y HN 0.653 nan 8.280 nan 0.000 0.454 123 D N 4.997 124.956 120.400 -0.735 0.000 2.471 123 D HA 0.169 4.812 4.640 0.006 0.000 0.245 123 D C 0.314 176.103 176.300 -0.852 0.000 1.116 123 D CA -0.616 53.036 54.000 -0.580 0.000 0.853 123 D CB 0.415 41.012 40.800 -0.339 0.000 1.123 123 D HN 0.411 nan 8.370 nan 0.000 0.540 124 F N 3.186 122.780 119.950 -0.594 0.000 2.234 124 F HA 0.109 4.639 4.527 0.006 0.000 0.299 124 F C 1.594 177.325 175.800 -0.115 0.000 1.087 124 F CA 0.572 58.371 58.000 -0.335 0.000 1.340 124 F CB -0.364 38.666 39.000 0.049 0.000 1.031 124 F HN 0.179 nan 8.300 nan 0.000 0.500 125 K N 0.431 120.509 120.400 -0.537 0.000 2.097 125 K HA -0.115 4.208 4.320 0.006 0.000 0.206 125 K C 2.047 178.576 176.600 -0.117 0.000 1.049 125 K CA 2.056 58.172 56.287 -0.284 0.000 0.933 125 K CB -0.548 31.722 32.500 -0.382 0.000 0.717 125 K HN 0.566 nan 8.250 nan 0.000 0.442 126 T N -3.114 111.346 114.554 -0.158 0.000 3.037 126 T HA 0.084 4.438 4.350 0.006 0.000 0.251 126 T C 0.864 175.541 174.700 -0.039 0.000 1.079 126 T CA 0.334 62.384 62.100 -0.084 0.000 1.067 126 T CB 0.230 69.043 68.868 -0.092 0.000 0.948 126 T HN 0.055 nan 8.240 nan 0.000 0.496 127 S N 0.324 115.973 115.700 -0.086 0.000 3.482 127 S HA -0.127 4.347 4.470 0.006 0.000 0.294 127 S C 0.090 174.767 174.600 0.128 0.000 1.244 127 S CA 0.361 58.605 58.200 0.073 0.000 0.911 127 S CB -2.433 60.881 63.200 0.189 0.000 1.070 127 S HN 0.735 nan 8.310 nan 0.000 0.614 128 I N 1.757 122.302 120.570 -0.042 0.000 2.371 128 I HA 0.563 4.736 4.170 0.006 0.000 0.290 128 I C 0.484 176.677 176.117 0.127 0.000 1.028 128 I CA 0.028 61.356 61.300 0.046 0.000 1.345 128 I CB 1.240 39.236 38.000 -0.006 0.000 1.407 128 I HN 0.377 nan 8.210 nan 0.000 0.501 129 A N 4.730 127.694 122.820 0.240 0.000 2.374 129 A HA 0.984 5.308 4.320 0.006 0.000 0.317 129 A C -0.188 177.488 177.584 0.153 0.000 1.094 129 A CA -0.364 51.835 52.037 0.270 0.000 0.765 129 A CB 1.673 20.854 19.000 0.301 0.000 1.268 129 A HN 0.854 nan 8.150 nan 0.000 0.438 130 G N 0.614 109.494 108.800 0.133 0.000 2.356 130 G HA2 0.636 4.600 3.960 0.006 0.000 0.294 130 G HA3 0.636 4.600 3.960 0.006 0.000 0.294 130 G C -3.532 171.422 174.900 0.090 0.000 1.423 130 G CA -0.659 44.499 45.100 0.095 0.000 0.806 130 G HN 0.588 nan 8.290 nan 0.000 0.527 131 P HA 0.476 nan 4.420 nan 0.000 0.279 131 P C -0.464 176.868 177.300 0.052 0.000 1.252 131 P CA -0.199 62.938 63.100 0.061 0.000 0.811 131 P CB 2.004 33.719 31.700 0.024 0.000 1.035 132 S N 0.662 116.395 115.700 0.056 0.000 2.568 132 S HA 0.429 4.902 4.470 0.006 0.000 0.302 132 S C 0.675 175.299 174.600 0.039 0.000 1.082 132 S CA -0.813 57.414 58.200 0.046 0.000 1.009 132 S CB 0.406 63.638 63.200 0.053 0.000 1.069 132 S HN 0.323 nan 8.310 nan 0.000 0.500 133 L N 3.437 124.679 121.223 0.031 0.000 2.653 133 L HA 0.426 4.770 4.340 0.006 0.000 0.231 133 L C -0.258 176.629 176.870 0.029 0.000 1.153 133 L CA 0.125 54.982 54.840 0.028 0.000 0.933 133 L CB -0.009 42.063 42.059 0.021 0.000 1.175 133 L HN 0.566 nan 8.230 nan 0.000 0.473 134 I N 1.818 122.407 120.570 0.032 0.000 2.256 134 I HA 0.141 4.314 4.170 0.006 0.000 0.294 134 I C -0.506 175.630 176.117 0.033 0.000 1.127 134 I CA 0.166 61.483 61.300 0.028 0.000 1.247 134 I CB 0.260 38.277 38.000 0.028 0.000 1.460 134 I HN 0.054 nan 8.210 nan 0.000 0.511 135 L N 6.648 127.888 121.223 0.029 0.000 2.313 135 L HA 0.572 4.916 4.340 0.006 0.000 0.283 135 L C -0.180 176.697 176.870 0.013 0.000 1.013 135 L CA -0.712 54.147 54.840 0.031 0.000 0.816 135 L CB 1.503 43.586 42.059 0.039 0.000 1.236 135 L HN 0.494 nan 8.230 nan 0.000 0.419 136 R N 0.696 121.197 120.500 0.002 0.000 2.854 136 R HA 0.370 4.713 4.340 0.006 0.000 0.271 136 R C -0.958 175.306 176.300 -0.060 0.000 0.996 136 R CA -0.860 55.227 56.100 -0.022 0.000 0.961 136 R CB 1.255 31.544 30.300 -0.018 0.000 1.182 136 R HN 0.389 nan 8.270 nan 0.000 0.479 137 D N 1.082 121.432 120.400 -0.083 0.000 2.339 137 D HA 0.084 4.728 4.640 0.006 0.000 0.241 137 D C -0.282 175.898 176.300 -0.199 0.000 1.183 137 D CA 0.002 53.914 54.000 -0.147 0.000 0.859 137 D CB 0.863 41.592 40.800 -0.118 0.000 1.067 137 D HN 0.203 nan 8.370 nan 0.000 0.484 138 K N 1.966 122.177 120.400 -0.314 0.000 2.397 138 K HA 0.023 4.347 4.320 0.006 0.000 0.202 138 K C 1.493 177.757 176.600 -0.559 0.000 1.022 138 K CA 0.046 56.111 56.287 -0.371 0.000 1.141 138 K CB 0.231 32.536 32.500 -0.324 0.000 0.857 138 K HN 0.454 nan 8.250 nan 0.000 0.514 139 S N 0.072 115.430 115.700 -0.570 0.000 2.442 139 S HA -0.090 4.383 4.470 0.006 0.000 0.236 139 S C 1.958 176.448 174.600 -0.184 0.000 1.007 139 S CA 0.943 58.814 58.200 -0.547 0.000 0.965 139 S CB -0.070 62.910 63.200 -0.367 0.000 0.773 139 S HN 0.237 nan 8.310 nan 0.000 0.504 140 A N 1.289 123.999 122.820 -0.183 0.000 2.169 140 A HA 0.245 4.568 4.320 0.006 0.000 0.212 140 A C 1.138 178.634 177.584 -0.146 0.000 1.153 140 A CA -0.126 51.842 52.037 -0.115 0.000 0.756 140 A CB -0.141 18.804 19.000 -0.091 0.000 0.813 140 A HN 0.300 nan 8.150 nan 0.000 0.471 141 R N 0.822 121.165 120.500 -0.262 0.000 2.490 141 R HA 0.155 4.499 4.340 0.006 0.000 0.280 141 R C 0.468 176.531 176.300 -0.395 0.000 1.077 141 R CA -0.287 55.589 56.100 -0.372 0.000 1.065 141 R CB 0.373 30.220 30.300 -0.755 0.000 1.003 141 R HN 0.329 nan 8.270 nan 0.000 0.470 142 E N 2.226 122.240 120.200 -0.311 0.000 2.204 142 E HA -0.191 4.163 4.350 0.006 0.000 0.195 142 E C 1.639 177.729 176.600 -0.850 0.000 0.990 142 E CA 1.380 57.563 56.400 -0.362 0.000 0.821 142 E CB -0.152 29.520 29.700 -0.046 0.000 0.750 142 E HN 0.645 nan 8.360 nan 0.000 0.477 143 Y N -1.029 118.616 120.300 -1.092 0.000 2.373 143 Y HA -0.071 4.483 4.550 0.006 0.000 0.293 143 Y C 2.080 177.631 175.900 -0.581 0.000 1.129 143 Y CA 0.482 57.743 58.100 -1.398 0.000 1.226 143 Y CB -0.941 36.795 38.460 -1.206 0.000 1.000 143 Y HN -0.042 nan 8.280 nan 0.000 0.549 144 F N 1.972 121.396 119.950 -0.877 0.000 2.128 144 F HA 0.026 4.558 4.527 0.008 0.000 0.295 144 F C 2.027 177.542 175.800 -0.475 0.000 1.100 144 F CA 1.476 59.096 58.000 -0.634 0.000 1.260 144 F CB -0.312 38.283 39.000 -0.675 0.000 1.009 144 F HN -0.087 nan 8.300 nan 0.000 0.476 145 K N -0.953 119.162 120.400 -0.475 0.000 2.097 145 K HA -0.249 4.074 4.320 0.006 0.000 0.206 145 K C 2.018 178.406 176.600 -0.353 0.000 1.049 145 K CA 1.796 57.831 56.287 -0.420 0.000 0.933 145 K CB -0.726 31.664 32.500 -0.183 0.000 0.717 145 K HN 0.383 nan 8.250 nan 0.000 0.442 146 Y N 1.623 121.688 120.300 -0.392 0.000 2.145 146 Y HA -0.232 4.320 4.550 0.004 0.000 0.286 146 Y C 2.245 178.011 175.900 -0.224 0.000 1.145 146 Y CA 1.294 59.273 58.100 -0.201 0.000 1.148 146 Y CB -0.527 37.886 38.460 -0.078 0.000 0.981 146 Y HN 0.036 nan 8.280 nan 0.000 0.507 147 A N 0.210 122.747 122.820 -0.472 0.000 1.940 147 A HA -0.261 4.062 4.320 0.006 0.000 0.219 147 A C 2.121 179.374 177.584 -0.552 0.000 1.176 147 A CA 1.961 53.686 52.037 -0.520 0.000 0.631 147 A CB -0.742 17.918 19.000 -0.568 0.000 0.814 147 A HN 0.695 nan 8.150 nan 0.000 0.446 148 Q N -0.139 119.198 119.800 -0.772 0.000 2.124 148 Q HA -0.143 4.201 4.340 0.006 0.000 0.202 148 Q C 2.352 178.218 176.000 -0.224 0.000 0.977 148 Q CA 1.688 57.211 55.803 -0.467 0.000 0.850 148 Q CB -0.282 28.113 28.738 -0.571 0.000 0.901 148 Q HN 0.850 nan 8.270 nan 0.000 0.429 149 S N 0.056 115.584 115.700 -0.287 0.000 2.474 149 S HA -0.046 4.428 4.470 0.006 0.000 0.235 149 S C 0.929 175.412 174.600 -0.194 0.000 0.997 149 S CA 0.050 58.128 58.200 -0.203 0.000 0.949 149 S CB -0.358 62.737 63.200 -0.176 0.000 0.766 149 S HN 0.152 nan 8.310 nan 0.000 0.517 150 L N 1.905 122.984 121.223 -0.240 0.000 2.464 150 L HA 0.330 4.673 4.340 0.006 0.000 0.264 150 L C 0.348 177.181 176.870 -0.061 0.000 1.199 150 L CA -0.719 54.023 54.840 -0.162 0.000 0.818 150 L CB 0.151 42.111 42.059 -0.164 0.000 1.102 150 L HN 0.163 nan 8.230 nan 0.000 0.473 151 D N 0.348 120.726 120.400 -0.036 0.000 2.358 151 D HA 0.091 4.734 4.640 0.006 0.000 0.244 151 D C -0.140 176.157 176.300 -0.006 0.000 1.163 151 D CA -0.304 53.688 54.000 -0.014 0.000 0.945 151 D CB 0.386 41.185 40.800 -0.003 0.000 1.152 151 D HN 0.325 nan 8.370 nan 0.000 0.451 152 N N 1.499 120.195 118.700 -0.007 0.000 2.411 152 N HA -0.040 4.704 4.740 0.006 0.000 0.261 152 N C 0.429 175.947 175.510 0.012 0.000 1.248 152 N CA 0.529 53.573 53.050 -0.010 0.000 0.885 152 N CB 0.477 38.960 38.487 -0.007 0.000 1.062 152 N HN 0.358 nan 8.380 nan 0.000 0.471 153 E N -1.323 118.882 120.200 0.008 0.000 4.028 153 E HA -0.262 4.092 4.350 0.006 0.000 0.343 153 E C -0.297 176.337 176.600 0.055 0.000 0.700 153 E CA 0.830 57.246 56.400 0.027 0.000 1.288 153 E CB -1.262 28.485 29.700 0.079 0.000 1.677 153 E HN 0.746 nan 8.360 nan 0.000 0.424 154 Q N 0.793 120.616 119.800 0.037 0.000 2.296 154 Q HA 0.349 4.692 4.340 0.006 0.000 0.262 154 Q C -0.315 175.713 176.000 0.046 0.000 0.981 154 Q CA -0.125 55.702 55.803 0.040 0.000 0.905 154 Q CB 0.511 29.260 28.738 0.018 0.000 1.186 154 Q HN 0.287 nan 8.270 nan 0.000 0.399 155 I N 3.048 123.653 120.570 0.058 0.000 2.331 155 I HA 0.255 4.429 4.170 0.006 0.000 0.292 155 I C 0.174 176.336 176.117 0.074 0.000 0.998 155 I CA -0.159 61.179 61.300 0.063 0.000 1.267 155 I CB 1.515 39.553 38.000 0.063 0.000 1.386 155 I HN 0.578 nan 8.210 nan 0.000 0.476 156 S N 4.362 120.124 115.700 0.102 0.000 2.998 156 S HA 0.956 5.430 4.470 0.006 0.000 0.323 156 S C -1.397 173.319 174.600 0.193 0.000 1.141 156 S CA -0.353 57.943 58.200 0.159 0.000 0.873 156 S CB 1.954 65.296 63.200 0.238 0.000 1.315 156 S HN 0.738 nan 8.310 nan 0.000 0.637 157 A N 0.390 123.373 122.820 0.271 0.000 2.594 157 A HA 0.614 4.937 4.320 0.006 0.000 0.295 157 A C -1.792 175.958 177.584 0.277 0.000 1.071 157 A CA -0.551 51.618 52.037 0.220 0.000 0.685 157 A CB 0.789 19.830 19.000 0.069 0.000 1.285 157 A HN 0.775 nan 8.150 nan 0.000 0.405 158 W N 2.214 123.524 121.300 0.017 0.000 2.448 158 W HA 0.542 5.205 4.660 0.004 0.000 0.339 158 W C 0.537 177.024 176.519 -0.055 0.000 1.124 158 W CA -0.060 57.257 57.345 -0.048 0.000 1.262 158 W CB 1.600 31.077 29.460 0.028 0.000 1.251 158 W HN 1.130 nan 8.180 nan 0.000 0.597 159 G N 3.485 111.835 108.800 -0.750 0.000 2.559 159 G HA2 0.128 4.091 3.960 0.006 0.000 0.235 159 G HA3 0.128 4.091 3.960 0.006 0.000 0.235 159 G C -0.251 174.498 174.900 -0.251 0.000 1.266 159 G CA -0.676 44.132 45.100 -0.488 0.000 0.847 159 G HN 0.567 nan 8.290 nan 0.000 0.583 160 I N 0.746 121.268 120.570 -0.081 0.000 2.741 160 I HA 0.058 4.232 4.170 0.006 0.000 0.288 160 I C 0.655 176.789 176.117 0.028 0.000 1.192 160 I CA 1.036 62.353 61.300 0.028 0.000 1.426 160 I CB 0.350 38.396 38.000 0.077 0.000 1.367 160 I HN 0.590 nan 8.210 nan 0.000 0.563 161 E N 6.586 126.831 120.200 0.076 0.000 2.363 161 E HA 0.385 4.739 4.350 0.006 0.000 0.281 161 E C -1.386 175.237 176.600 0.038 0.000 0.953 161 E CA -0.804 55.649 56.400 0.088 0.000 0.778 161 E CB 1.455 31.306 29.700 0.251 0.000 1.220 161 E HN 0.427 nan 8.360 nan 0.000 0.431 162 L N 2.871 124.069 121.223 -0.042 0.000 2.461 162 L HA 0.176 4.520 4.340 0.006 0.000 0.272 162 L C 0.609 177.452 176.870 -0.044 0.000 1.197 162 L CA 0.148 54.916 54.840 -0.121 0.000 0.836 162 L CB 0.345 42.264 42.059 -0.234 0.000 1.105 162 L HN 0.587 nan 8.230 nan 0.000 0.477 163 E N 2.684 122.852 120.200 -0.053 0.000 2.398 163 E HA 0.239 4.592 4.350 0.006 0.000 0.263 163 E C -0.587 175.997 176.600 -0.027 0.000 1.046 163 E CA -0.034 56.358 56.400 -0.014 0.000 0.908 163 E CB 0.818 30.512 29.700 -0.011 0.000 0.963 163 E HN 0.430 nan 8.360 nan 0.000 0.431 164 R N 1.314 121.827 120.500 0.022 0.000 2.837 164 R HA 0.369 4.713 4.340 0.006 0.000 0.271 164 R C -1.273 175.045 176.300 0.029 0.000 0.993 164 R CA -0.874 55.234 56.100 0.013 0.000 0.931 164 R CB 1.581 31.897 30.300 0.027 0.000 1.206 164 R HN 0.417 nan 8.270 nan 0.000 0.474 165 D N 1.722 122.136 120.400 0.024 0.000 2.593 165 D HA 0.181 4.824 4.640 0.006 0.000 0.251 165 D C -0.624 175.687 176.300 0.019 0.000 1.140 165 D CA -0.493 53.523 54.000 0.026 0.000 0.855 165 D CB 1.798 42.616 40.800 0.031 0.000 1.267 165 D HN 0.416 nan 8.370 nan 0.000 0.532 166 K N 1.130 121.535 120.400 0.008 0.000 3.071 166 K HA -0.233 4.091 4.320 0.006 0.000 0.262 166 K C 0.927 177.528 176.600 0.003 0.000 0.977 166 K CA 0.653 56.939 56.287 -0.001 0.000 0.721 166 K CB -1.286 31.217 32.500 0.004 0.000 1.293 166 K HN 0.931 nan 8.250 nan 0.000 0.475 167 G N -0.415 108.387 108.800 0.002 0.000 2.184 167 G HA2 -0.345 3.619 3.960 0.006 0.000 0.264 167 G HA3 -0.345 3.619 3.960 0.006 0.000 0.264 167 G C -0.123 174.789 174.900 0.019 0.000 0.975 167 G CA 0.846 45.950 45.100 0.007 0.000 0.642 167 G HN 0.527 nan 8.290 nan 0.000 0.536 168 E N -0.131 120.086 120.200 0.027 0.000 2.231 168 E HA 0.576 4.929 4.350 0.006 0.000 0.277 168 E C 0.634 177.252 176.600 0.029 0.000 0.999 168 E CA -0.894 55.534 56.400 0.046 0.000 0.827 168 E CB 1.349 31.088 29.700 0.065 0.000 1.101 168 E HN 0.281 nan 8.360 nan 0.000 0.393 169 L N 2.195 123.429 121.223 0.019 0.000 2.485 169 L HA 0.022 4.366 4.340 0.006 0.000 0.275 169 L C -0.104 176.680 176.870 -0.144 0.000 1.207 169 L CA -0.239 54.522 54.840 -0.131 0.000 0.855 169 L CB 0.257 42.123 42.059 -0.323 0.000 1.114 169 L HN 0.267 nan 8.230 nan 0.000 0.485 170 V N 3.968 123.767 119.914 -0.192 0.000 2.488 170 V HA 0.128 4.251 4.120 0.006 0.000 0.277 170 V C -0.387 175.550 176.094 -0.261 0.000 1.046 170 V CA -0.061 62.173 62.300 -0.110 0.000 0.986 170 V CB 0.494 32.280 31.823 -0.062 0.000 0.989 170 V HN 0.365 nan 8.190 nan 0.000 0.475 171 Y N 4.329 124.636 120.300 0.012 0.000 2.468 171 Y HA 0.585 5.138 4.550 0.006 0.000 0.342 171 Y C -1.464 174.446 175.900 0.016 0.000 1.021 171 Y CA -2.347 55.763 58.100 0.016 0.000 1.079 171 Y CB 1.004 39.474 38.460 0.016 0.000 1.226 171 Y HN 0.538 nan 8.280 nan 0.000 0.460 172 P HA 0.155 nan 4.420 nan 0.000 0.269 172 P C -0.733 176.590 177.300 0.038 0.000 1.215 172 P CA -0.395 62.810 63.100 0.175 0.000 0.780 172 P CB 0.636 32.411 31.700 0.125 0.000 0.898 173 L N 0.803 122.020 121.223 -0.009 0.000 2.485 173 L HA 0.121 4.465 4.340 0.006 0.000 0.275 173 L C 0.865 177.677 176.870 -0.097 0.000 1.207 173 L CA 0.456 55.179 54.840 -0.196 0.000 0.855 173 L CB 0.153 42.081 42.059 -0.219 0.000 1.114 173 L HN 0.427 nan 8.230 nan 0.000 0.485 174 S N 4.489 120.095 115.700 -0.158 0.000 2.395 174 S HA 0.391 4.865 4.470 0.006 0.000 0.207 174 S C -2.474 172.090 174.600 -0.060 0.000 1.454 174 S CA -1.389 56.784 58.200 -0.044 0.000 1.211 174 S CB 0.748 63.943 63.200 -0.009 0.000 1.093 174 S HN 0.312 nan 8.310 nan 0.000 0.472 175 P HA 0.313 nan 4.420 nan 0.000 0.276 175 P C -0.748 176.596 177.300 0.073 0.000 1.253 175 P CA -0.129 62.965 63.100 -0.010 0.000 0.766 175 P CB 1.115 32.862 31.700 0.079 0.000 0.845 176 S N 2.965 118.704 115.700 0.065 0.000 2.526 176 S HA 0.494 4.967 4.470 0.006 0.000 0.293 176 S C -0.551 174.107 174.600 0.097 0.000 1.092 176 S CA -0.708 57.543 58.200 0.085 0.000 0.980 176 S CB 1.238 64.466 63.200 0.046 0.000 1.048 176 S HN 0.427 nan 8.310 nan 0.000 0.483 177 L N 3.679 124.970 121.223 0.114 0.000 2.276 177 L HA 0.523 4.866 4.340 0.006 0.000 0.286 177 L C -0.557 176.362 176.870 0.082 0.000 1.024 177 L CA -0.534 54.369 54.840 0.105 0.000 0.826 177 L CB 0.430 42.567 42.059 0.130 0.000 1.211 177 L HN 0.561 nan 8.230 nan 0.000 0.422 178 R N 5.431 125.980 120.500 0.083 0.000 2.221 178 R HA 0.467 4.810 4.340 0.006 0.000 0.327 178 R C -0.668 175.676 176.300 0.073 0.000 1.033 178 R CA -0.703 55.407 56.100 0.017 0.000 0.887 178 R CB 1.159 31.367 30.300 -0.152 0.000 1.057 178 R HN 0.476 nan 8.270 nan 0.000 0.455 179 I N 5.213 125.817 120.570 0.057 0.000 2.428 179 I HA 0.260 4.433 4.170 0.006 0.000 0.289 179 I C 0.082 176.237 176.117 0.063 0.000 1.019 179 I CA -0.362 60.978 61.300 0.067 0.000 1.351 179 I CB 0.763 38.795 38.000 0.053 0.000 1.412 179 I HN 0.483 nan 8.210 nan 0.000 0.513 180 L N 6.972 128.257 121.223 0.103 0.000 2.385 180 L HA 0.649 4.993 4.340 0.006 0.000 0.273 180 L C -0.402 176.530 176.870 0.105 0.000 0.990 180 L CA -0.398 54.511 54.840 0.114 0.000 0.821 180 L CB 2.295 44.444 42.059 0.151 0.000 1.279 180 L HN 0.547 nan 8.230 nan 0.000 0.412 181 M N 4.991 124.665 119.600 0.124 0.000 2.221 181 M HA 0.445 4.928 4.480 0.006 0.000 0.259 181 M C -2.857 173.510 176.300 0.111 0.000 1.001 181 M CA -1.277 54.080 55.300 0.095 0.000 1.009 181 M CB 2.907 35.541 32.600 0.057 0.000 1.939 181 M HN 0.151 nan 8.290 nan 0.000 0.477 182 P HA 0.285 nan 4.420 nan 0.000 0.275 182 P C -1.180 176.069 177.300 -0.085 0.000 1.227 182 P CA -0.296 62.727 63.100 -0.128 0.000 0.781 182 P CB 0.531 32.159 31.700 -0.120 0.000 0.906 183 I N 1.968 122.489 120.570 -0.081 0.000 2.465 183 I HA 0.337 4.511 4.170 0.006 0.000 0.291 183 I C 0.486 176.612 176.117 0.015 0.000 1.014 183 I CA -0.513 60.808 61.300 0.034 0.000 1.093 183 I CB 1.436 39.571 38.000 0.225 0.000 1.267 183 I HN 0.373 nan 8.210 nan 0.000 0.431 184 S N 5.473 121.181 115.700 0.013 0.000 2.638 184 S HA 0.870 5.343 4.470 0.006 0.000 0.302 184 S C -0.841 173.787 174.600 0.047 0.000 1.096 184 S CA -0.679 57.530 58.200 0.015 0.000 0.953 184 S CB 2.578 65.780 63.200 0.003 0.000 1.107 184 S HN 0.246 nan 8.310 nan 0.000 0.503 185 V N 1.964 121.902 119.914 0.039 0.000 2.525 185 V HA 0.472 4.596 4.120 0.006 0.000 0.299 185 V C -0.282 175.841 176.094 0.048 0.000 1.034 185 V CA -0.807 61.535 62.300 0.069 0.000 0.863 185 V CB 0.705 32.537 31.823 0.015 0.000 0.999 185 V HN 1.125 nan 8.190 nan 0.000 0.423 186 N N 4.056 122.796 118.700 0.066 0.000 2.721 186 N HA -0.198 4.545 4.740 0.006 0.000 0.249 186 N C 0.092 175.618 175.510 0.026 0.000 1.072 186 N CA 0.788 53.863 53.050 0.042 0.000 0.710 186 N CB -0.669 37.837 38.487 0.032 0.000 0.993 186 N HN 0.923 nan 8.380 nan 0.000 0.547 187 D N -3.600 116.816 120.400 0.027 0.000 3.028 187 D HA -0.165 4.479 4.640 0.006 0.000 0.207 187 D C -0.532 175.772 176.300 0.007 0.000 1.100 187 D CA 1.148 55.158 54.000 0.016 0.000 0.995 187 D CB -1.148 39.661 40.800 0.014 0.000 1.108 187 D HN 0.277 nan 8.370 nan 0.000 0.421 188 V N 1.119 121.036 119.914 0.005 0.000 2.370 188 V HA 0.238 4.362 4.120 0.006 0.000 0.283 188 V C 0.925 177.012 176.094 -0.011 0.000 1.023 188 V CA -0.760 61.538 62.300 -0.004 0.000 0.857 188 V CB 1.839 33.659 31.823 -0.005 0.000 0.985 188 V HN 0.037 nan 8.190 nan 0.000 0.443 189 R N 3.510 123.994 120.500 -0.027 0.000 2.484 189 R HA 0.079 4.422 4.340 0.006 0.000 0.293 189 R C 0.767 177.043 176.300 -0.039 0.000 1.023 189 R CA 0.032 56.094 56.100 -0.063 0.000 1.037 189 R CB 0.555 30.791 30.300 -0.107 0.000 0.951 189 R HN 0.671 nan 8.270 nan 0.000 0.418 190 Q N 2.261 122.060 119.800 -0.001 0.000 2.391 190 Q HA 0.223 4.567 4.340 0.006 0.000 0.211 190 Q C 0.662 176.774 176.000 0.188 0.000 0.908 190 Q CA 0.831 56.698 55.803 0.108 0.000 0.920 190 Q CB 1.487 30.314 28.738 0.148 0.000 1.056 190 Q HN 0.934 nan 8.270 nan 0.000 0.523 191 G N -0.494 108.257 108.800 -0.082 0.000 2.356 191 G HA2 0.197 4.161 3.960 0.006 0.000 0.266 191 G HA3 0.197 4.161 3.960 0.006 0.000 0.266 191 G C -2.003 172.325 174.900 -0.952 0.000 1.312 191 G CA -0.944 43.858 45.100 -0.496 0.000 0.922 191 G HN 0.016 nan 8.290 nan 0.000 0.480 192 Y N -0.715 119.216 120.300 -0.615 0.000 2.421 192 Y HA 0.637 5.190 4.550 0.005 0.000 0.339 192 Y C 0.001 175.739 175.900 -0.270 0.000 0.996 192 Y CA -0.735 57.210 58.100 -0.258 0.000 1.046 192 Y CB 2.204 40.608 38.460 -0.093 0.000 1.226 192 Y HN 0.601 nan 8.280 nan 0.000 0.445 193 L N 4.347 125.658 121.223 0.147 0.000 2.331 193 L HA 0.710 5.053 4.340 0.006 0.000 0.278 193 L C -1.042 175.879 176.870 0.086 0.000 1.106 193 L CA -0.201 54.751 54.840 0.188 0.000 0.824 193 L CB 0.633 42.800 42.059 0.179 0.000 1.142 193 L HN 0.458 nan 8.230 nan 0.000 0.443 194 V N 6.542 126.470 119.914 0.024 0.000 2.577 194 V HA 0.479 4.602 4.120 0.006 0.000 0.303 194 V C -0.437 175.596 176.094 -0.102 0.000 1.042 194 V CA -0.582 61.713 62.300 -0.009 0.000 0.872 194 V CB 1.746 33.587 31.823 0.030 0.000 0.998 194 V HN 0.621 nan 8.190 nan 0.000 0.423 195 L N 3.925 125.091 121.223 -0.095 0.000 2.356 195 L HA 0.616 4.959 4.340 0.006 0.000 0.277 195 L C -0.648 176.246 176.870 0.040 0.000 0.996 195 L CA -0.684 54.089 54.840 -0.112 0.000 0.822 195 L CB 1.975 43.913 42.059 -0.202 0.000 1.256 195 L HN 0.494 nan 8.230 nan 0.000 0.413 196 N N 1.968 120.720 118.700 0.087 0.000 2.485 196 N HA 0.299 5.042 4.740 0.006 0.000 0.243 196 N C -0.613 175.006 175.510 0.183 0.000 0.987 196 N CA -0.253 52.852 53.050 0.092 0.000 0.940 196 N CB 1.679 40.196 38.487 0.050 0.000 1.122 196 N HN 0.239 nan 8.380 nan 0.000 0.509 197 V N 1.798 121.805 119.914 0.155 0.000 2.470 197 V HA 0.035 4.159 4.120 0.006 0.000 0.276 197 V C 0.349 176.512 176.094 0.114 0.000 1.040 197 V CA -0.386 61.965 62.300 0.084 0.000 1.008 197 V CB 0.834 32.708 31.823 0.084 0.000 0.990 197 V HN 0.545 nan 8.190 nan 0.000 0.477 198 D N 5.201 125.664 120.400 0.103 0.000 2.393 198 D HA 0.166 4.810 4.640 0.006 0.000 0.232 198 D C 1.005 177.422 176.300 0.195 0.000 1.192 198 D CA -0.411 53.687 54.000 0.164 0.000 0.882 198 D CB 0.817 41.730 40.800 0.188 0.000 1.038 198 D HN 0.281 nan 8.370 nan 0.000 0.499 199 I N 2.928 123.612 120.570 0.190 0.000 2.454 199 I HA -0.171 4.003 4.170 0.006 0.000 0.254 199 I C 2.009 178.227 176.117 0.168 0.000 1.156 199 I CA 0.831 62.246 61.300 0.190 0.000 1.433 199 I CB -0.692 37.425 38.000 0.196 0.000 1.082 199 I HN 0.601 nan 8.210 nan 0.000 0.432 200 E N 0.562 120.881 120.200 0.198 0.000 2.072 200 E HA -0.285 4.069 4.350 0.006 0.000 0.191 200 E C 2.402 179.054 176.600 0.087 0.000 0.985 200 E CA 1.175 57.695 56.400 0.199 0.000 0.801 200 E CB -0.278 29.596 29.700 0.290 0.000 0.750 200 E HN 0.458 nan 8.360 nan 0.000 0.452 201 Y N 1.286 121.516 120.300 -0.117 0.000 2.114 201 Y HA -0.208 4.346 4.550 0.006 0.000 0.284 201 Y C 1.979 177.697 175.900 -0.303 0.000 1.143 201 Y CA 1.794 59.555 58.100 -0.564 0.000 1.135 201 Y CB -0.353 37.748 38.460 -0.599 0.000 0.980 201 Y HN 0.023 nan 8.280 nan 0.000 0.499 202 L N -0.735 120.390 121.223 -0.163 0.000 2.042 202 L HA -0.269 4.074 4.340 0.006 0.000 0.210 202 L C 2.546 179.276 176.870 -0.233 0.000 1.076 202 L CA 1.623 56.319 54.840 -0.239 0.000 0.749 202 L CB -0.781 41.244 42.059 -0.057 0.000 0.893 202 L HN 0.188 nan 8.230 nan 0.000 0.432 203 S N -0.790 114.872 115.700 -0.064 0.000 2.359 203 S HA -0.236 4.237 4.470 0.006 0.000 0.224 203 S C 2.188 176.760 174.600 -0.046 0.000 1.035 203 S CA 1.748 59.959 58.200 0.018 0.000 1.018 203 S CB -0.302 62.951 63.200 0.088 0.000 0.876 203 S HN 0.450 nan 8.310 nan 0.000 0.448 204 S N 0.827 116.445 115.700 -0.137 0.000 2.399 204 S HA -0.045 4.429 4.470 0.006 0.000 0.231 204 S C 1.792 176.265 174.600 -0.212 0.000 1.022 204 S CA 0.914 59.033 58.200 -0.135 0.000 0.983 204 S CB -0.311 62.789 63.200 -0.167 0.000 0.803 204 S HN 0.366 nan 8.310 nan 0.000 0.480 205 L N 0.515 121.491 121.223 -0.411 0.000 2.131 205 L HA 0.326 4.669 4.340 0.006 0.000 0.206 205 L C 1.794 178.542 176.870 -0.204 0.000 1.087 205 L CA 1.621 56.230 54.840 -0.385 0.000 0.767 205 L CB -0.191 41.496 42.059 -0.620 0.000 0.917 205 L HN 0.369 nan 8.230 nan 0.000 0.441 206 L N -1.414 119.697 121.223 -0.187 0.000 2.642 206 L HA 0.195 4.539 4.340 0.006 0.000 0.233 206 L C 1.053 177.935 176.870 0.020 0.000 1.077 206 L CA -0.027 54.731 54.840 -0.136 0.000 0.879 206 L CB -0.159 41.683 42.059 -0.362 0.000 1.151 206 L HN 0.155 nan 8.230 nan 0.000 0.495 207 N N -0.547 118.199 118.700 0.075 0.000 2.322 207 N HA 0.020 4.763 4.740 0.006 0.000 0.194 207 N C -0.670 174.960 175.510 0.201 0.000 1.126 207 N CA 0.225 53.373 53.050 0.163 0.000 0.845 207 N CB 0.322 38.925 38.487 0.193 0.000 0.976 207 N HN 0.169 nan 8.380 nan 0.000 0.475 208 Y N 0.184 120.481 120.300 -0.006 0.000 2.425 208 Y HA 0.489 5.043 4.550 0.006 0.000 0.344 208 Y C -0.702 175.137 175.900 -0.101 0.000 0.969 208 Y CA -1.528 56.504 58.100 -0.113 0.000 1.052 208 Y CB 1.588 39.956 38.460 -0.153 0.000 1.215 208 Y HN -0.219 nan 8.280 nan 0.000 0.451 209 S N 8.061 123.175 115.700 -0.977 0.000 2.474 209 S HA 0.414 4.887 4.470 0.006 0.000 0.321 209 S C -2.086 171.870 174.600 -1.074 0.000 1.080 209 S CA -1.827 55.920 58.200 -0.755 0.000 1.106 209 S CB 1.143 64.073 63.200 -0.451 0.000 0.984 209 S HN 0.639 nan 8.310 nan 0.000 0.464 210 P HA -0.029 nan 4.420 nan 0.000 0.220 210 P C 1.455 178.571 177.300 -0.307 0.000 1.152 210 P CA 0.647 63.495 63.100 -0.420 0.000 0.812 210 P CB 0.014 31.652 31.700 -0.104 0.000 0.792 211 V N 1.081 120.817 119.914 -0.297 0.000 2.307 211 V HA -0.119 4.004 4.120 0.006 0.000 0.245 211 V C 2.560 178.491 176.094 -0.273 0.000 1.045 211 V CA 1.780 63.941 62.300 -0.232 0.000 1.024 211 V CB -1.094 30.610 31.823 -0.200 0.000 0.651 211 V HN 0.074 nan 8.190 nan 0.000 0.449 212 R N -0.230 120.062 120.500 -0.346 0.000 2.297 212 R HA 0.068 4.412 4.340 0.006 0.000 0.197 212 R C 0.598 176.487 176.300 -0.684 0.000 0.943 212 R CA 0.533 56.364 56.100 -0.448 0.000 1.038 212 R CB -0.154 29.959 30.300 -0.311 0.000 0.957 212 R HN 0.528 nan 8.270 nan 0.000 0.484 213 D N -0.077 120.008 120.400 -0.526 0.000 2.737 213 D HA -0.207 4.437 4.640 0.006 0.000 0.238 213 D C -1.446 174.646 176.300 -0.347 0.000 1.157 213 D CA 0.700 54.475 54.000 -0.375 0.000 0.694 213 D CB -0.938 39.749 40.800 -0.189 0.000 1.021 213 D HN 0.010 nan 8.370 nan 0.000 0.420 214 F N 0.880 120.686 119.950 -0.240 0.000 2.532 214 F HA 0.456 4.987 4.527 0.006 0.000 0.321 214 F C 0.828 176.584 175.800 -0.074 0.000 1.089 214 F CA -0.802 57.156 58.000 -0.071 0.000 0.926 214 F CB 1.598 40.555 39.000 -0.072 0.000 1.168 214 F HN 0.026 nan 8.300 nan 0.000 0.459 215 H N 4.109 123.439 119.070 0.433 0.000 2.488 215 H HA 0.452 5.011 4.556 0.006 0.000 0.322 215 H C -0.352 175.113 175.328 0.228 0.000 1.078 215 H CA -0.244 56.012 56.048 0.346 0.000 1.260 215 H CB 1.653 31.583 29.762 0.280 0.000 1.425 215 H HN 0.395 nan 8.280 nan 0.000 0.471 216 I N 3.151 123.891 120.570 0.284 0.000 2.353 216 I HA 0.122 4.295 4.170 0.006 0.000 0.293 216 I C 0.487 176.729 176.117 0.208 0.000 0.992 216 I CA -0.331 61.085 61.300 0.194 0.000 1.268 216 I CB 1.303 39.386 38.000 0.138 0.000 1.387 216 I HN 0.439 nan 8.210 nan 0.000 0.478 217 E N 6.062 126.384 120.200 0.204 0.000 2.248 217 E HA 0.573 4.926 4.350 0.006 0.000 0.272 217 E C -1.123 175.557 176.600 0.133 0.000 1.008 217 E CA -0.759 55.777 56.400 0.227 0.000 0.856 217 E CB 2.091 32.016 29.700 0.375 0.000 1.120 217 E HN 0.409 nan 8.360 nan 0.000 0.397 218 L N 2.179 123.468 121.223 0.109 0.000 2.313 218 L HA 0.479 4.822 4.340 0.006 0.000 0.283 218 L C -0.906 175.953 176.870 -0.019 0.000 1.013 218 L CA -0.964 53.883 54.840 0.011 0.000 0.816 218 L CB 1.531 43.582 42.059 -0.013 0.000 1.236 218 L HN 0.220 nan 8.230 nan 0.000 0.419 219 V N 3.466 123.333 119.914 -0.078 0.000 2.448 219 V HA 0.358 4.481 4.120 0.006 0.000 0.295 219 V C 0.182 176.303 176.094 0.045 0.000 1.025 219 V CA -0.930 61.288 62.300 -0.136 0.000 0.859 219 V CB 1.901 33.544 31.823 -0.301 0.000 0.988 219 V HN 0.678 nan 8.190 nan 0.000 0.431 220 K N 1.290 121.743 120.400 0.089 0.000 2.118 220 K HA 0.211 4.534 4.320 0.006 0.000 0.240 220 K C 1.219 177.993 176.600 0.289 0.000 1.035 220 K CA -0.496 55.875 56.287 0.140 0.000 0.899 220 K CB 0.648 33.250 32.500 0.170 0.000 1.085 220 K HN 0.769 nan 8.250 nan 0.000 0.498 221 H N 1.735 120.874 119.070 0.115 0.000 2.422 221 H HA -0.129 4.430 4.556 0.006 0.000 0.298 221 H C 1.445 176.978 175.328 0.343 0.000 1.098 221 H CA 2.148 58.320 56.048 0.208 0.000 1.315 221 H CB 0.217 30.005 29.762 0.044 0.000 1.382 221 H HN 0.500 nan 8.280 nan 0.000 0.523 222 K N -1.070 119.428 120.400 0.162 0.000 2.525 222 K HA 0.116 4.440 4.320 0.006 0.000 0.192 222 K C 1.314 177.868 176.600 -0.077 0.000 1.029 222 K CA 0.739 57.073 56.287 0.079 0.000 1.029 222 K CB 0.249 32.875 32.500 0.210 0.000 0.814 222 K HN 0.398 nan 8.250 nan 0.000 0.503 223 G N 0.413 109.145 108.800 -0.114 0.000 2.213 223 G HA2 -0.245 3.719 3.960 0.006 0.000 0.236 223 G HA3 -0.245 3.719 3.960 0.006 0.000 0.236 223 G C -0.104 174.486 174.900 -0.516 0.000 0.991 223 G CA -0.106 44.598 45.100 -0.660 0.000 0.629 223 G HN 0.248 nan 8.290 nan 0.000 0.517 224 F N 0.232 120.155 119.950 -0.045 0.000 2.378 224 F HA 0.711 5.241 4.527 0.005 0.000 0.325 224 F C 0.753 176.588 175.800 0.059 0.000 1.097 224 F CA -1.017 57.027 58.000 0.075 0.000 1.079 224 F CB 0.619 39.693 39.000 0.123 0.000 1.240 224 F HN 0.039 nan 8.300 nan 0.000 0.519 225 Y N 2.263 122.722 120.300 0.265 0.000 2.316 225 Y HA 0.293 4.847 4.550 0.006 0.000 0.331 225 Y C 1.203 177.139 175.900 0.061 0.000 1.083 225 Y CA -0.358 57.818 58.100 0.128 0.000 1.206 225 Y CB 0.854 39.343 38.460 0.050 0.000 1.195 225 Y HN 0.445 nan 8.280 nan 0.000 0.497 226 I N -0.471 120.224 120.570 0.208 0.000 4.154 226 I HA 0.690 4.864 4.170 0.006 0.000 0.334 226 I C 0.188 176.392 176.117 0.145 0.000 1.371 226 I CA -0.164 61.261 61.300 0.208 0.000 1.110 226 I CB 0.589 38.760 38.000 0.285 0.000 1.085 226 I HN 0.410 nan 8.210 nan 0.000 0.398 227 A N 0.444 123.345 122.820 0.135 0.000 2.566 227 A HA 0.810 5.133 4.320 0.006 0.000 0.297 227 A C -0.698 176.975 177.584 0.148 0.000 1.059 227 A CA -0.291 51.816 52.037 0.116 0.000 0.691 227 A CB 1.752 20.830 19.000 0.131 0.000 1.282 227 A HN 0.160 nan 8.150 nan 0.000 0.401 228 S N 1.659 117.408 115.700 0.081 0.000 2.558 228 S HA 0.676 5.150 4.470 0.006 0.000 0.277 228 S C -2.462 172.136 174.600 -0.003 0.000 1.143 228 S CA -0.354 57.884 58.200 0.064 0.000 0.865 228 S CB 1.571 64.762 63.200 -0.015 0.000 1.102 228 S HN 0.487 nan 8.310 nan 0.000 0.454 229 P HA 0.060 nan 4.420 nan 0.000 0.226 229 P C -0.126 177.086 177.300 -0.146 0.000 1.153 229 P CA 0.749 63.758 63.100 -0.152 0.000 0.777 229 P CB -0.248 31.175 31.700 -0.462 0.000 0.794 230 D N 0.561 120.873 120.400 -0.146 0.000 2.479 230 D HA 0.040 4.684 4.640 0.006 0.000 0.218 230 D C 1.182 177.346 176.300 -0.227 0.000 1.131 230 D CA -0.363 53.527 54.000 -0.184 0.000 0.916 230 D CB 0.544 41.217 40.800 -0.212 0.000 1.022 230 D HN -0.094 nan 8.370 nan 0.000 0.515 231 E N 1.949 122.047 120.200 -0.171 0.000 2.209 231 E HA -0.219 4.135 4.350 0.006 0.000 0.196 231 E C 1.404 177.860 176.600 -0.240 0.000 0.993 231 E CA 1.647 57.949 56.400 -0.165 0.000 0.819 231 E CB 0.033 29.685 29.700 -0.080 0.000 0.745 231 E HN 0.346 nan 8.360 nan 0.000 0.477 232 S N -0.083 115.447 115.700 -0.282 0.000 2.561 232 S HA -0.103 4.370 4.470 0.006 0.000 0.225 232 S C 1.661 175.865 174.600 -0.661 0.000 0.977 232 S CA 0.469 58.465 58.200 -0.340 0.000 0.926 232 S CB -0.340 62.705 63.200 -0.259 0.000 0.769 232 S HN 0.501 nan 8.310 nan 0.000 0.533 233 R N 0.569 120.594 120.500 -0.792 0.000 2.359 233 R HA 0.401 4.744 4.340 0.006 0.000 0.231 233 R C -0.017 175.972 176.300 -0.518 0.000 0.913 233 R CA -0.341 55.090 56.100 -1.115 0.000 1.075 233 R CB -0.363 29.217 30.300 -1.200 0.000 1.087 233 R HN 0.331 nan 8.270 nan 0.000 0.515 234 L N 1.986 122.934 121.223 -0.459 0.000 2.397 234 L HA 0.193 4.537 4.340 0.006 0.000 0.271 234 L C -0.375 176.249 176.870 -0.409 0.000 1.148 234 L CA -0.698 53.772 54.840 -0.616 0.000 0.825 234 L CB 0.048 41.352 42.059 -1.259 0.000 1.117 234 L HN 0.248 nan 8.230 nan 0.000 0.456 235 Y N 0.451 120.823 120.300 0.119 0.000 3.305 235 Y HA -0.193 4.361 4.550 0.006 0.000 0.209 235 Y C 1.477 177.334 175.900 -0.073 0.000 1.354 235 Y CA 0.485 58.600 58.100 0.025 0.000 1.392 235 Y CB -2.383 36.079 38.460 0.004 0.000 1.446 235 Y HN 0.790 nan 8.280 nan 0.000 0.553 236 G N 0.341 109.172 108.800 0.050 0.000 2.559 236 G HA2 -0.163 3.801 3.960 0.006 0.000 0.216 236 G HA3 -0.163 3.801 3.960 0.006 0.000 0.216 236 G C 1.184 175.621 174.900 -0.772 0.000 1.126 236 G CA 0.841 45.891 45.100 -0.084 0.000 0.778 236 G HN 0.597 nan 8.290 nan 0.000 0.543 237 D N 0.254 119.905 120.400 -1.248 0.000 2.347 237 D HA -0.015 4.628 4.640 0.006 0.000 0.213 237 D C 1.857 177.943 176.300 -0.355 0.000 0.985 237 D CA 0.179 53.550 54.000 -1.048 0.000 0.879 237 D CB 0.122 40.435 40.800 -0.813 0.000 0.919 237 D HN 0.326 nan 8.370 nan 0.000 0.526 238 I N 0.079 120.524 120.570 -0.208 0.000 3.565 238 I HA 0.198 4.371 4.170 0.006 0.000 0.287 238 I C 0.922 177.033 176.117 -0.010 0.000 1.193 238 I CA -0.105 61.154 61.300 -0.068 0.000 1.402 238 I CB 0.082 38.060 38.000 -0.036 0.000 1.284 238 I HN -0.089 nan 8.210 nan 0.000 0.454 239 I N 3.581 124.168 120.570 0.027 0.000 2.297 239 I HA 0.151 4.324 4.170 0.006 0.000 0.291 239 I C -1.353 174.799 176.117 0.059 0.000 1.033 239 I CA -1.431 59.914 61.300 0.074 0.000 1.253 239 I CB 1.372 39.450 38.000 0.131 0.000 1.396 239 I HN -0.151 nan 8.210 nan 0.000 0.476 240 P HA -0.194 nan 4.420 nan 0.000 0.216 240 P C 0.754 178.093 177.300 0.065 0.000 1.153 240 P CA 1.371 64.498 63.100 0.045 0.000 0.858 240 P CB 0.193 31.916 31.700 0.038 0.000 0.789 241 E N -1.167 119.080 120.200 0.079 0.000 2.516 241 E HA -0.049 4.304 4.350 0.006 0.000 0.199 241 E C 1.262 177.959 176.600 0.162 0.000 1.069 241 E CA 0.553 57.009 56.400 0.092 0.000 0.876 241 E CB -0.484 29.265 29.700 0.083 0.000 0.843 241 E HN 0.297 nan 8.360 nan 0.000 0.530 242 R N -0.721 119.896 120.500 0.195 0.000 2.549 242 R HA 0.129 4.473 4.340 0.006 0.000 0.344 242 R C 1.245 177.766 176.300 0.368 0.000 0.979 242 R CA 0.497 56.832 56.100 0.392 0.000 1.140 242 R CB 0.578 31.044 30.300 0.276 0.000 1.377 242 R HN 0.146 nan 8.270 nan 0.000 0.541 243 S N 0.980 116.796 115.700 0.194 0.000 2.507 243 S HA -0.171 4.302 4.470 0.006 0.000 0.235 243 S C 1.848 176.567 174.600 0.199 0.000 0.988 243 S CA 0.635 58.970 58.200 0.224 0.000 0.944 243 S CB 0.036 63.310 63.200 0.123 0.000 0.762 243 S HN 0.325 nan 8.310 nan 0.000 0.526 244 Q N 0.539 120.324 119.800 -0.025 0.000 2.378 244 Q HA 0.057 4.400 4.340 0.006 0.000 0.205 244 Q C -0.139 175.655 176.000 -0.343 0.000 0.954 244 Q CA 0.472 56.116 55.803 -0.266 0.000 0.901 244 Q CB -0.691 27.766 28.738 -0.468 0.000 0.981 244 Q HN 0.626 nan 8.270 nan 0.000 0.483 245 F N 2.924 122.906 119.950 0.053 0.000 2.640 245 F HA 0.294 4.824 4.527 0.005 0.000 0.354 245 F C 0.290 176.175 175.800 0.141 0.000 1.213 245 F CA -0.532 57.489 58.000 0.035 0.000 1.314 245 F CB -0.196 38.802 39.000 -0.003 0.000 1.679 245 F HN 0.033 nan 8.300 nan 0.000 0.622 246 N N 0.805 119.490 118.700 -0.025 0.000 2.342 246 N HA 0.086 4.829 4.740 0.006 0.000 0.293 246 N C 0.697 176.032 175.510 -0.292 0.000 1.026 246 N CA -0.443 52.385 53.050 -0.369 0.000 0.857 246 N CB 0.925 38.907 38.487 -0.841 0.000 1.256 246 N HN 0.319 nan 8.380 nan 0.000 0.484 247 F N 2.943 122.606 119.950 -0.478 0.000 2.202 247 F HA -0.217 4.313 4.527 0.006 0.000 0.301 247 F C 2.487 177.952 175.800 -0.557 0.000 1.082 247 F CA 2.024 59.793 58.000 -0.386 0.000 1.313 247 F CB 0.158 38.859 39.000 -0.498 0.000 1.024 247 F HN 0.649 nan 8.300 nan 0.000 0.495 248 S N -0.793 114.423 115.700 -0.807 0.000 2.428 248 S HA -0.191 4.282 4.470 0.006 0.000 0.230 248 S C 1.791 176.159 174.600 -0.388 0.000 1.014 248 S CA 1.285 59.043 58.200 -0.735 0.000 0.957 248 S CB -0.700 61.879 63.200 -1.035 0.000 0.784 248 S HN 0.541 nan 8.310 nan 0.000 0.499 249 N N 1.022 119.480 118.700 -0.404 0.000 2.336 249 N HA 0.185 4.928 4.740 0.006 0.000 0.177 249 N C 1.737 177.020 175.510 -0.379 0.000 1.018 249 N CA 1.146 54.003 53.050 -0.321 0.000 0.878 249 N CB -0.372 37.934 38.487 -0.300 0.000 0.997 249 N HN 0.419 nan 8.380 nan 0.000 0.433 250 M N -1.092 118.198 119.600 -0.516 0.000 2.156 250 M HA -0.046 4.438 4.480 0.006 0.000 0.264 250 M C -0.144 175.556 176.300 -0.999 0.000 1.067 250 M CA 1.232 56.049 55.300 -0.806 0.000 1.131 250 M CB 0.187 32.204 32.600 -0.972 0.000 1.368 250 M HN 0.088 nan 8.290 nan 0.000 0.416 251 Y N -1.575 118.440 120.300 -0.475 0.000 2.490 251 Y HA 0.297 4.850 4.550 0.006 0.000 0.346 251 Y C -1.983 173.823 175.900 -0.157 0.000 1.023 251 Y CA -2.655 55.216 58.100 -0.382 0.000 1.142 251 Y CB -0.464 37.600 38.460 -0.658 0.000 1.126 251 Y HN 0.020 nan 8.280 nan 0.000 0.647 252 P HA -0.124 nan 4.420 nan 0.000 0.218 252 P C 0.690 178.057 177.300 0.111 0.000 1.149 252 P CA 1.600 64.725 63.100 0.043 0.000 0.817 252 P CB 0.609 32.296 31.700 -0.021 0.000 0.785 253 D N -1.143 119.311 120.400 0.089 0.000 2.348 253 D HA 0.098 4.742 4.640 0.006 0.000 0.211 253 D C 1.898 178.251 176.300 0.089 0.000 0.998 253 D CA 0.471 54.515 54.000 0.074 0.000 0.873 253 D CB 0.178 41.005 40.800 0.046 0.000 0.925 253 D HN 0.271 nan 8.370 nan 0.000 0.524 254 I N -0.375 120.288 120.570 0.155 0.000 2.867 254 I HA -0.045 4.128 4.170 0.006 0.000 0.265 254 I C 2.387 178.609 176.117 0.175 0.000 1.162 254 I CA -0.050 61.338 61.300 0.147 0.000 1.471 254 I CB 0.129 38.239 38.000 0.184 0.000 1.123 254 I HN 0.095 nan 8.210 nan 0.000 0.440 255 W N 4.074 125.458 121.300 0.140 0.000 2.304 255 W HA -0.209 4.455 4.660 0.005 0.000 0.315 255 W C -0.978 175.429 176.519 -0.187 0.000 1.233 255 W CA 1.917 59.280 57.345 0.032 0.000 1.261 255 W CB -1.304 28.231 29.460 0.126 0.000 1.150 255 W HN 0.053 nan 8.180 nan 0.000 0.494 256 P HA -0.193 nan 4.420 nan 0.000 0.218 256 P C 1.570 178.630 177.300 -0.400 0.000 1.148 256 P CA 1.933 64.832 63.100 -0.335 0.000 0.822 256 P CB -0.272 31.341 31.700 -0.145 0.000 0.784 257 R N -0.657 119.601 120.500 -0.403 0.000 2.075 257 R HA -0.013 4.330 4.340 0.006 0.000 0.232 257 R C 2.160 177.993 176.300 -0.778 0.000 1.126 257 R CA 0.994 56.810 56.100 -0.474 0.000 0.963 257 R CB -1.712 28.296 30.300 -0.488 0.000 0.858 257 R HN 0.186 nan 8.270 nan 0.000 0.435 258 V N 0.963 120.241 119.914 -1.061 0.000 2.295 258 V HA -0.169 3.955 4.120 0.006 0.000 0.246 258 V C 2.525 178.070 176.094 -0.916 0.000 1.049 258 V CA 1.451 63.105 62.300 -1.077 0.000 1.024 258 V CB -0.418 30.726 31.823 -1.131 0.000 0.648 258 V HN 0.016 nan 8.190 nan 0.000 0.447 259 V N 1.045 120.330 119.914 -1.050 0.000 2.720 259 V HA -0.203 3.920 4.120 0.006 0.000 0.256 259 V C 2.657 178.530 176.094 -0.369 0.000 1.082 259 V CA 1.909 63.726 62.300 -0.805 0.000 1.101 259 V CB -0.855 30.378 31.823 -0.983 0.000 0.693 259 V HN 0.778 nan 8.190 nan 0.000 0.479 260 S N -0.064 115.444 115.700 -0.320 0.000 2.465 260 S HA -0.260 4.214 4.470 0.006 0.000 0.241 260 S C 1.084 175.637 174.600 -0.078 0.000 1.000 260 S CA 1.362 59.466 58.200 -0.161 0.000 0.964 260 S CB -0.428 62.698 63.200 -0.124 0.000 0.763 260 S HN 0.751 nan 8.310 nan 0.000 0.512 261 E N -0.993 119.170 120.200 -0.061 0.000 3.628 261 E HA -0.156 4.198 4.350 0.006 0.000 0.309 261 E C -0.748 175.879 176.600 0.045 0.000 0.839 261 E CA 0.890 57.308 56.400 0.030 0.000 1.123 261 E CB -1.199 28.511 29.700 0.017 0.000 1.568 261 E HN 0.591 nan 8.360 nan 0.000 0.440 262 Q N -0.186 119.649 119.800 0.059 0.000 2.260 262 Q HA 0.621 4.965 4.340 0.006 0.000 0.238 262 Q C 0.084 176.158 176.000 0.123 0.000 0.948 262 Q CA 0.183 56.029 55.803 0.073 0.000 0.895 262 Q CB 1.096 29.869 28.738 0.059 0.000 1.218 262 Q HN 0.256 nan 8.270 nan 0.000 0.470 263 A N 0.351 123.182 122.820 0.019 0.000 2.363 263 A HA 0.754 5.077 4.320 0.006 0.000 0.270 263 A C 0.329 177.759 177.584 -0.257 0.000 1.121 263 A CA 0.616 52.595 52.037 -0.096 0.000 0.800 263 A CB 0.426 19.368 19.000 -0.097 0.000 1.052 263 A HN 0.717 nan 8.150 nan 0.000 0.493 264 G N -0.126 108.239 108.800 -0.726 0.000 2.489 264 G HA2 0.610 4.574 3.960 0.006 0.000 0.305 264 G HA3 0.610 4.574 3.960 0.006 0.000 0.305 264 G C -1.266 172.930 174.900 -1.174 0.000 1.311 264 G CA 0.109 44.741 45.100 -0.781 0.000 0.813 264 G HN 1.766 nan 8.290 nan 0.000 0.480 265 Y N -2.055 117.862 120.300 -0.638 0.000 2.670 265 Y HA 0.877 5.431 4.550 0.006 0.000 0.334 265 Y C -0.520 175.468 175.900 0.147 0.000 1.185 265 Y CA -1.144 56.747 58.100 -0.348 0.000 1.053 265 Y CB 1.627 39.953 38.460 -0.222 0.000 1.298 265 Y HN 0.905 nan 8.280 nan 0.000 0.459 266 S N 0.966 116.956 115.700 0.483 0.000 2.546 266 S HA 0.611 5.085 4.470 0.006 0.000 0.274 266 S C -2.520 172.338 174.600 0.429 0.000 1.121 266 S CA -0.523 57.894 58.200 0.362 0.000 0.887 266 S CB 1.252 64.626 63.200 0.289 0.000 1.094 266 S HN 0.796 nan 8.310 nan 0.000 0.474 267 Y N 2.744 123.173 120.300 0.214 0.000 2.329 267 Y HA 0.450 5.003 4.550 0.006 0.000 0.328 267 Y C 0.573 176.547 175.900 0.123 0.000 0.992 267 Y CA -0.757 57.443 58.100 0.167 0.000 1.151 267 Y CB 1.748 40.309 38.460 0.168 0.000 1.150 267 Y HN 0.623 nan 8.280 nan 0.000 0.450 268 S N 2.468 117.975 115.700 -0.321 0.000 2.575 268 S HA 0.363 4.836 4.470 0.006 0.000 0.215 268 S C 1.405 175.741 174.600 -0.439 0.000 0.966 268 S CA 0.382 58.431 58.200 -0.251 0.000 0.911 268 S CB -0.014 63.147 63.200 -0.064 0.000 0.780 268 S HN 1.756 nan 8.310 nan 0.000 0.514 269 G N 1.212 109.378 108.800 -1.056 0.000 2.258 269 G HA2 -0.238 3.726 3.960 0.006 0.000 0.233 269 G HA3 -0.238 3.726 3.960 0.006 0.000 0.233 269 G C 0.674 175.347 174.900 -0.379 0.000 1.006 269 G CA 0.399 45.104 45.100 -0.658 0.000 0.620 269 G HN 0.536 nan 8.290 nan 0.000 0.511 270 E N -1.033 118.995 120.200 -0.288 0.000 2.467 270 E HA 0.204 4.557 4.350 0.006 0.000 0.213 270 E C -0.059 176.524 176.600 -0.029 0.000 0.823 270 E CA 0.017 56.398 56.400 -0.032 0.000 1.233 270 E CB 0.881 30.637 29.700 0.093 0.000 1.233 270 E HN 0.595 nan 8.360 nan 0.000 0.585 271 H N -0.089 119.000 119.070 0.030 0.000 2.771 271 H HA 0.353 4.912 4.556 0.006 0.000 0.361 271 H C -1.427 174.049 175.328 0.245 0.000 1.108 271 H CA -0.716 55.416 56.048 0.140 0.000 1.201 271 H CB 2.071 31.888 29.762 0.091 0.000 1.681 271 H HN -0.083 nan 8.280 nan 0.000 0.534 272 L N 4.159 125.618 121.223 0.392 0.000 2.272 272 L HA 0.523 4.867 4.340 0.006 0.000 0.289 272 L C -1.275 175.725 176.870 0.217 0.000 1.032 272 L CA -0.059 54.996 54.840 0.358 0.000 0.810 272 L CB 0.138 42.297 42.059 0.166 0.000 1.205 272 L HN 0.585 nan 8.230 nan 0.000 0.422 273 I N 5.455 126.157 120.570 0.219 0.000 2.389 273 I HA 0.628 4.801 4.170 0.006 0.000 0.288 273 I C -0.158 176.114 176.117 0.258 0.000 0.999 273 I CA -0.631 60.795 61.300 0.210 0.000 1.129 273 I CB 1.782 39.899 38.000 0.195 0.000 1.288 273 I HN 0.796 nan 8.210 nan 0.000 0.444 274 A N 7.061 129.943 122.820 0.105 0.000 2.324 274 A HA 0.920 5.243 4.320 0.006 0.000 0.330 274 A C -0.909 176.666 177.584 -0.014 0.000 1.165 274 A CA -0.319 51.673 52.037 -0.075 0.000 0.813 274 A CB 0.676 19.552 19.000 -0.206 0.000 1.197 274 A HN 0.619 nan 8.150 nan 0.000 0.484 275 F N 0.237 120.178 119.950 -0.015 0.000 2.613 275 F HA 0.851 5.381 4.527 0.006 0.000 0.310 275 F C -0.061 175.708 175.800 -0.052 0.000 1.085 275 F CA -0.550 57.416 58.000 -0.057 0.000 0.945 275 F CB 1.501 40.435 39.000 -0.110 0.000 1.298 275 F HN 0.732 nan 8.300 nan 0.000 0.455 276 S N 0.282 116.071 115.700 0.149 0.000 2.656 276 S HA 0.884 5.358 4.470 0.006 0.000 0.273 276 S C -1.528 173.148 174.600 0.125 0.000 1.168 276 S CA -0.833 57.426 58.200 0.098 0.000 0.817 276 S CB 1.563 64.769 63.200 0.010 0.000 1.146 276 S HN 0.837 nan 8.310 nan 0.000 0.475 277 S N 0.580 116.333 115.700 0.089 0.000 2.536 277 S HA 0.801 5.274 4.470 0.006 0.000 0.287 277 S C -0.533 174.058 174.600 -0.016 0.000 1.101 277 S CA -0.786 57.448 58.200 0.056 0.000 0.950 277 S CB 1.033 64.299 63.200 0.110 0.000 1.056 277 S HN 0.959 nan 8.310 nan 0.000 0.481 278 I N -1.197 119.329 120.570 -0.073 0.000 3.145 278 I HA 0.678 4.852 4.170 0.006 0.000 0.313 278 I C -1.338 174.749 176.117 -0.050 0.000 1.122 278 I CA -1.214 60.061 61.300 -0.042 0.000 0.987 278 I CB 2.026 40.006 38.000 -0.034 0.000 1.236 278 I HN 0.304 nan 8.210 nan 0.000 0.453 279 K N 2.336 122.738 120.400 0.003 0.000 2.367 279 K HA 0.413 4.736 4.320 0.006 0.000 0.263 279 K C -1.769 174.890 176.600 0.098 0.000 1.000 279 K CA -0.400 55.888 56.287 0.003 0.000 0.891 279 K CB 1.885 34.369 32.500 -0.027 0.000 1.117 279 K HN 0.503 nan 8.250 nan 0.000 0.443 280 F N 4.094 124.001 119.950 -0.071 0.000 2.325 280 F HA 0.136 4.667 4.527 0.006 0.000 0.369 280 F C 0.290 176.086 175.800 -0.007 0.000 1.095 280 F CA -0.886 57.102 58.000 -0.019 0.000 1.082 280 F CB 0.497 39.479 39.000 -0.030 0.000 1.289 280 F HN 0.317 nan 8.300 nan 0.000 0.462 281 V N 3.125 122.811 119.914 -0.380 0.000 5.479 281 V HA -0.257 3.867 4.120 0.006 0.000 0.289 281 V C 0.059 176.050 176.094 -0.172 0.000 0.595 281 V CA 1.315 63.417 62.300 -0.331 0.000 0.649 281 V CB -2.376 29.133 31.823 -0.524 0.000 0.390 281 V HN 0.966 nan 8.190 nan 0.000 0.974 282 S N -0.181 115.453 115.700 -0.110 0.000 2.565 282 S HA 0.611 5.085 4.470 0.006 0.000 0.274 282 S C 0.536 175.083 174.600 -0.089 0.000 1.144 282 S CA -0.113 58.028 58.200 -0.098 0.000 0.849 282 S CB 1.466 64.607 63.200 -0.099 0.000 1.103 282 S HN 0.739 nan 8.310 nan 0.000 0.455 283 N N 1.953 120.594 118.700 -0.099 0.000 2.467 283 N HA 0.068 4.811 4.740 0.006 0.000 0.184 283 N C 0.289 175.709 175.510 -0.150 0.000 1.106 283 N CA 0.157 53.146 53.050 -0.102 0.000 0.892 283 N CB 0.015 38.451 38.487 -0.084 0.000 0.969 283 N HN 0.710 nan 8.380 nan 0.000 0.454 284 E N 1.226 121.314 120.200 -0.187 0.000 2.283 284 E HA 0.280 4.634 4.350 0.006 0.000 0.271 284 E C -2.423 174.036 176.600 -0.235 0.000 1.031 284 E CA -2.606 53.626 56.400 -0.280 0.000 0.868 284 E CB 1.298 30.829 29.700 -0.281 0.000 1.094 284 E HN 0.075 nan 8.360 nan 0.000 0.401 285 P HA 0.116 nan 4.420 nan 0.000 0.277 285 P C -1.148 175.921 177.300 -0.386 0.000 1.240 285 P CA -0.412 62.510 63.100 -0.297 0.000 0.798 285 P CB 0.794 32.308 31.700 -0.310 0.000 0.979 286 L N 3.389 124.390 121.223 -0.371 0.000 2.333 286 L HA 0.422 4.766 4.340 0.006 0.000 0.280 286 L C -0.515 176.117 176.870 -0.396 0.000 1.004 286 L CA -0.504 54.130 54.840 -0.343 0.000 0.820 286 L CB 0.803 42.742 42.059 -0.201 0.000 1.247 286 L HN 0.355 nan 8.230 nan 0.000 0.416 287 H N 5.622 124.644 119.070 -0.080 0.000 2.467 287 H HA 0.474 5.033 4.556 0.006 0.000 0.326 287 H C -0.958 174.303 175.328 -0.112 0.000 1.094 287 H CA -0.650 55.337 56.048 -0.102 0.000 1.253 287 H CB 1.777 31.462 29.762 -0.129 0.000 1.439 287 H HN 0.371 nan 8.280 nan 0.000 0.479 288 L N 4.542 125.782 121.223 0.029 0.000 2.295 288 L HA 0.295 4.638 4.340 0.006 0.000 0.285 288 L C -0.061 176.836 176.870 0.045 0.000 1.035 288 L CA -0.236 54.601 54.840 -0.005 0.000 0.806 288 L CB 1.036 43.074 42.059 -0.035 0.000 1.214 288 L HN 0.457 nan 8.230 nan 0.000 0.426 289 I N 4.527 125.136 120.570 0.066 0.000 2.545 289 I HA 0.443 4.617 4.170 0.006 0.000 0.292 289 I C -0.326 175.862 176.117 0.119 0.000 1.040 289 I CA -0.435 60.934 61.300 0.115 0.000 1.068 289 I CB 2.116 40.215 38.000 0.166 0.000 1.251 289 I HN 0.433 nan 8.210 nan 0.000 0.424 290 I N 4.626 125.238 120.570 0.069 0.000 2.382 290 I HA 0.252 4.425 4.170 0.006 0.000 0.286 290 I C -0.785 175.397 176.117 0.109 0.000 1.002 290 I CA -0.375 60.943 61.300 0.029 0.000 1.135 290 I CB 1.863 39.712 38.000 -0.251 0.000 1.288 290 I HN 0.428 nan 8.210 nan 0.000 0.448 291 D N 8.563 129.085 120.400 0.202 0.000 2.471 291 D HA 0.504 5.148 4.640 0.006 0.000 0.245 291 D C -1.285 175.181 176.300 0.276 0.000 1.116 291 D CA -0.180 53.972 54.000 0.254 0.000 0.853 291 D CB 1.135 42.128 40.800 0.321 0.000 1.123 291 D HN 0.320 nan 8.370 nan 0.000 0.540 292 L N 2.694 124.061 121.223 0.240 0.000 2.362 292 L HA 0.426 4.769 4.340 0.006 0.000 0.275 292 L C 0.753 177.660 176.870 0.061 0.000 0.998 292 L CA -0.849 54.102 54.840 0.184 0.000 0.820 292 L CB 1.957 44.115 42.059 0.165 0.000 1.270 292 L HN 0.405 nan 8.230 nan 0.000 0.415 293 S N 0.795 116.439 115.700 -0.093 0.000 2.624 293 S HA 0.195 4.668 4.470 0.006 0.000 0.263 293 S C 0.770 175.289 174.600 -0.135 0.000 1.287 293 S CA -0.446 57.487 58.200 -0.444 0.000 0.990 293 S CB 0.713 63.694 63.200 -0.365 0.000 0.950 293 S HN 0.707 nan 8.310 nan 0.000 0.561 294 N N 0.693 119.333 118.700 -0.101 0.000 2.137 294 N HA -0.204 4.539 4.740 0.006 0.000 0.190 294 N C 1.744 177.254 175.510 -0.000 0.000 1.017 294 N CA 1.499 54.555 53.050 0.011 0.000 0.859 294 N CB -0.243 38.268 38.487 0.039 0.000 1.002 294 N HN 0.849 nan 8.380 nan 0.000 0.428 295 E N 1.246 121.435 120.200 -0.017 0.000 2.106 295 E HA -0.174 4.180 4.350 0.006 0.000 0.192 295 E C 1.747 178.353 176.600 0.009 0.000 0.984 295 E CA 1.259 57.659 56.400 -0.000 0.000 0.806 295 E CB 0.100 29.801 29.700 0.001 0.000 0.750 295 E HN 0.400 nan 8.360 nan 0.000 0.458 296 Q N -0.295 119.513 119.800 0.014 0.000 2.172 296 Q HA -0.030 4.314 4.340 0.006 0.000 0.200 296 Q C 2.299 178.321 176.000 0.036 0.000 0.964 296 Q CA 0.949 56.776 55.803 0.039 0.000 0.855 296 Q CB 0.037 28.819 28.738 0.073 0.000 0.918 296 Q HN 0.338 nan 8.270 nan 0.000 0.444 297 L N 0.190 121.429 121.223 0.026 0.000 2.056 297 L HA -0.161 4.183 4.340 0.006 0.000 0.207 297 L C 2.404 179.271 176.870 -0.004 0.000 1.078 297 L CA 0.822 55.669 54.840 0.013 0.000 0.749 297 L CB -0.368 41.688 42.059 -0.005 0.000 0.901 297 L HN 0.136 nan 8.230 nan 0.000 0.433 298 S N 0.364 116.062 115.700 -0.002 0.000 2.359 298 S HA -0.245 4.228 4.470 0.006 0.000 0.223 298 S C 1.850 176.445 174.600 -0.008 0.000 1.039 298 S CA 1.659 59.856 58.200 -0.006 0.000 1.042 298 S CB -0.313 62.888 63.200 0.001 0.000 0.915 298 S HN 0.426 nan 8.310 nan 0.000 0.439 299 K N 1.387 121.785 120.400 -0.003 0.000 2.063 299 K HA -0.109 4.214 4.320 0.006 0.000 0.208 299 K C 1.985 178.574 176.600 -0.018 0.000 1.048 299 K CA 1.263 57.546 56.287 -0.006 0.000 0.928 299 K CB -0.341 32.161 32.500 0.002 0.000 0.713 299 K HN 0.371 nan 8.250 nan 0.000 0.442 300 R N 0.981 121.467 120.500 -0.023 0.000 2.377 300 R HA 0.022 4.365 4.340 0.006 0.000 0.207 300 R C 2.165 178.438 176.300 -0.045 0.000 1.075 300 R CA 0.594 56.666 56.100 -0.048 0.000 1.035 300 R CB -0.427 29.831 30.300 -0.070 0.000 0.857 300 R HN 0.209 nan 8.270 nan 0.000 0.475 301 A N 1.526 124.326 122.820 -0.033 0.000 1.933 301 A HA -0.180 4.143 4.320 0.006 0.000 0.218 301 A C 2.305 179.871 177.584 -0.031 0.000 1.175 301 A CA 1.923 53.941 52.037 -0.031 0.000 0.628 301 A CB -0.801 18.184 19.000 -0.024 0.000 0.814 301 A HN 0.459 nan 8.150 nan 0.000 0.444 302 T N -1.843 112.695 114.554 -0.028 0.000 2.995 302 T HA -0.007 4.347 4.350 0.006 0.000 0.269 302 T C 0.991 175.671 174.700 -0.033 0.000 1.091 302 T CA 0.192 62.276 62.100 -0.026 0.000 1.128 302 T CB -0.471 68.385 68.868 -0.020 0.000 0.891 302 T HN 0.435 nan 8.240 nan 0.000 0.492 303 R N 2.514 122.988 120.500 -0.045 0.000 2.504 303 R HA 0.063 4.406 4.340 0.006 0.000 0.302 303 R C -0.360 175.910 176.300 -0.050 0.000 0.893 303 R CA 0.621 56.687 56.100 -0.056 0.000 1.138 303 R CB -0.003 30.247 30.300 -0.083 0.000 0.880 303 R HN 0.483 nan 8.270 nan 0.000 0.415 304 D N 2.438 122.811 120.400 -0.046 0.000 2.756 304 D HA 0.041 4.685 4.640 0.006 0.000 0.226 304 D C 0.679 176.954 176.300 -0.042 0.000 1.186 304 D CA -0.718 53.258 54.000 -0.040 0.000 0.845 304 D CB 1.453 42.235 40.800 -0.030 0.000 1.610 304 D HN 0.246 nan 8.370 nan 0.000 0.465 305 I N 3.722 124.268 120.570 -0.041 0.000 2.290 305 I HA -0.248 3.926 4.170 0.006 0.000 0.253 305 I C 1.658 177.756 176.117 -0.032 0.000 1.112 305 I CA 1.682 62.958 61.300 -0.040 0.000 1.377 305 I CB -0.532 37.447 38.000 -0.035 0.000 1.060 305 I HN 0.525 nan 8.210 nan 0.000 0.428 306 N N -0.369 118.315 118.700 -0.026 0.000 2.453 306 N HA -0.184 4.560 4.740 0.006 0.000 0.183 306 N C 1.215 176.714 175.510 -0.019 0.000 1.041 306 N CA 0.858 53.896 53.050 -0.020 0.000 0.900 306 N CB 0.005 38.482 38.487 -0.017 0.000 0.961 306 N HN 0.420 nan 8.380 nan 0.000 0.443 307 D N 0.991 121.377 120.400 -0.024 0.000 2.123 307 D HA -0.137 4.506 4.640 0.006 0.000 0.200 307 D C 1.986 178.276 176.300 -0.018 0.000 0.976 307 D CA 0.270 54.257 54.000 -0.020 0.000 0.831 307 D CB -0.301 40.482 40.800 -0.028 0.000 0.974 307 D HN 0.250 nan 8.370 nan 0.000 0.469 308 L N 1.061 122.267 121.223 -0.028 0.000 2.079 308 L HA -0.090 4.254 4.340 0.006 0.000 0.210 308 L C 0.247 177.108 176.870 -0.013 0.000 1.081 308 L CA 0.991 55.814 54.840 -0.027 0.000 0.752 308 L CB -0.285 41.746 42.059 -0.047 0.000 0.896 308 L HN -0.113 nan 8.230 nan 0.000 0.433 309 I N 2.228 122.789 120.570 -0.014 0.000 2.662 309 I HA -0.067 4.107 4.170 0.006 0.000 0.285 309 I C 1.292 177.408 176.117 -0.001 0.000 1.161 309 I CA 0.591 61.886 61.300 -0.008 0.000 1.415 309 I CB 0.630 38.625 38.000 -0.009 0.000 1.385 309 I HN 0.459 nan 8.210 nan 0.000 0.552 310 Q N 5.190 124.992 119.800 0.003 0.000 2.118 310 Q HA 0.180 4.523 4.340 0.006 0.000 0.219 310 Q C -0.055 175.951 176.000 0.012 0.000 0.794 310 Q CA -0.280 55.525 55.803 0.004 0.000 1.035 310 Q CB 0.251 28.991 28.738 0.003 0.000 1.177 310 Q HN 0.645 nan 8.270 nan 0.000 0.478 311 E N 0.000 120.210 120.200 0.017 0.000 2.725 311 E HA 0.000 4.353 4.350 0.006 0.000 0.291 311 E CA 0.000 56.415 56.400 0.026 0.000 0.976 311 E CB 0.000 29.715 29.700 0.026 0.000 0.812 311 E HN 0.000 nan 8.360 nan 0.000 0.440